(3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine

C83H87BClF6N17O15 — CID 161029294

IUPAC(3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine
SMILESC1COCCN1.COC(=O)c1cccc(B(O)O)c1.COC(=O)c1cccc(N2CCOCC2)c1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1.O=C(Cl)c1cccc(N2CCOCC2)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)c1cccc(N2CCOCC2)c1.O=C(O)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C24H20F3N7O2.C13H9F3N6.C12H15NO3.C11H12ClNO2.C11H13NO3.C8H9BO4.C4H9NO/c25-24(26,27)20-14-19(17-4-2-8-28-15-17)32-34(20)22-7-6-21(30-31-22)29-23(35)16-3-1-5-18(13-16)33-9-11-36-12-10-33;14-13(15,16)10-6-9(8-2-1-5-18-7-8)21-22(10)12-4-3-11(17)19-20-12;1-15-12(14)10-3-2-4-11(9-10)13-5-7-16-8-6-13;12-11(14)9-2-1-3-10(8-9)13-4-6-15-7-5-13;13-11(14)9-2-1-3-10(8-9)12-4-6-15-7-5-12;1-13-8(10)6-3-2-4-7(5-6)9(11)12;1-3-6-4-2-5-1/h1-8,13-15H,9-12H2,(H,29,30,35);1-7H,(H2,17,19);2-4,9H,5-8H2,1H3;1-3,8H,4-7H2;1-3,8H,4-7H2,(H,13,14);2-5,11-12H,1H3;5H,1-4H2
InChIKeyTZJUWEYQEQVARX-UHFFFAOYSA-N
MW1722.97 g/mol
LogP9.35
Rot. Bonds15

About (3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine

(3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine (PubChem CID 161029294) has the molecular formula C83H87BClF6N17O15 and a molecular weight of 1722.97 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine
PubChem CID161029294
Molecular FormulaC83H87BClF6N17O15
Molecular Weight1722.97 g/mol
Exact Mass1721.63
IUPAC Name(3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine
SMILESC1COCCN1.COC(=O)c1cccc(B(O)O)c1.COC(=O)c1cccc(N2CCOCC2)c1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1.O=C(Cl)c1cccc(N2CCOCC2)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)c1cccc(N2CCOCC2)c1.O=C(O)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C24H20F3N7O2.C13H9F3N6.C12H15NO3.C11H12ClNO2.C11H13NO3.C8H9BO4.C4H9NO/c25-24(26,27)20-14-19(17-4-2-8-28-15-17)32-34(20)22-7-6-21(30-31-22)29-23(35)16-3-1-5-18(13-16)33-9-11-36-12-10-33;14-13(15,16)10-6-9(8-2-1-5-18-7-8)21-22(10)12-4-3-11(17)19-20-12;1-15-12(14)10-3-2-4-11(9-10)13-5-7-16-8-6-13;12-11(14)9-2-1-3-10(8-9)13-4-6-15-7-5-13;13-11(14)9-2-1-3-10(8-9)12-4-6-15-7-5-12;1-13-8(10)6-3-2-4-7(5-6)9(11)12;1-3-6-4-2-5-1/h1-8,13-15H,9-12H2,(H,29,30,35);1-7H,(H2,17,19);2-4,9H,5-8H2,1H3;1-3,8H,4-7H2;1-3,8H,4-7H2,(H,13,14);2-5,11-12H,1H3;5H,1-4H2
InChIKeyTZJUWEYQEQVARX-UHFFFAOYSA-N
XLogP9.35
TPSA386.67 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds15
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001722.97
LogP ≤ 59.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;1,4-dichloropyrido[3,4-d]pyridazine;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[4-[3-(trifluoromethyl)anilino]pyrido[3,4-d]pyridazin-1-yl]benzoate;3-(trifluoromethyl)aniline
CID 159232205
4-morpholin-4-ylbenzoic acid;4-morpholin-4-ylbenzoyl chloride;4-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;oxalyl dichloride;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine
CID 160156991
disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide
CID 160535289
4-methoxycarbonylbenzoic acid;4-(methylcarbamoyl)benzoic acid;methyl 4-(methylcarbamoyl)benzoate;1-N-methyl-4-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,4-dicarboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
CID 160571192
1-(2-ethoxyethyl)-6-oxopyridine-3-carbonyl chloride;1-(2-ethoxyethyl)-6-oxopyridine-3-carboxylic acid;1-(2-ethoxyethyl)-6-oxo-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]pyridine-3-carboxamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine
CID 160758601
Ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid
CID 161407758
5-bromo-2-fluoropyridine;3-(6-fluoro-3-pyridinyl)benzoic acid;3-(6-fluoro-3-pyridinyl)benzoyl chloride;3-(6-fluoro-3-pyridinyl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;(3-methoxycarbonylphenyl)boronic acid;methyl 3-(6-fluoro-3-pyridinyl)benzoate;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine
CID 162136702
1-[1-(4-chloro-3-fluorophenyl)ethenyl]-4-[2-[[2-(2-hydroxyethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]pyridin-2-one;4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;4-[5-fluoro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;4-[5-fluoro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate
CID 158169407

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine?
The IUPAC name of (3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine (CID 161029294) is (3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine.
What is the SMILES notation for (3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine?
The canonical SMILES for (3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine is C1COCCN1.COC(=O)c1cccc(B(O)O)c1.COC(=O)c1cccc(N2CCOCC2)c1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1.O=C(Cl)c1cccc(N2CCOCC2)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)c1cccc(N2CCOCC2)c1.O=C(O)c1cccc(N2CCOCC2)c1.
What is the InChIKey of (3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine?
The InChIKey is TZJUWEYQEQVARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O2.C13H9F3N6.C12H15NO3.C11H12ClNO2.C11H13NO3.C8H9BO4.C4H9NO/c25-24(26,27)20-14-19(17-4-2-8-28-15-17)32-34(20)22-7-6-21(30-31-22)29-23(35)16-3-1-5-18(13-16)33-9-11-36-12-10-33;14-13(15,16)10-6-9(8-2-1-5-18-7-8)21-22(10)12-4-3-11(17)19-20-12;1-15-12(14)10-3-2-4-11(9-10)13-5-7-16-8-6-13;12-11(14)9-2-1-3-10(8-9)13-4-6-15-7-5-13;13-11(14)9-2-1-3-10(8-9)12-4-6-15-7-5-12;1-13-8(10)6-3-2-4-7(5-6)9(11)12;1-3-6-4-2-5-1/h1-8,13-15H,9-12H2,(H,29,30,35);1-7H,(H2,17,19);2-4,9H,5-8H2,1H3;1-3,8H,4-7H2;1-3,8H,4-7H2,(H,13,14);2-5,11-12H,1H3;5H,1-4H2.
What are the key properties of (3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine?
(3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine has a molecular weight of 1722.97 g/mol, XLogP of 9.35, 15 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl)boronic acid;methyl 3-morpholin-4-ylbenzoate;morpholine;3-morpholin-4-ylbenzoic acid;3-morpholin-4-ylbenzoyl chloride;3-morpholin-4-yl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine is sourced from PubChem (CID 161029294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).