5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide

C22H22BrCl2N5O4S — CID 70863203

IUPAC5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide
SMILESCCC1(NC(=O)c2cc(Cl)cc(C)c2NC(=O)C2CC(Br)=NN2c2ncccc2Cl)CS(=O)(=O)C1
InChIInChI=1S/C22H22BrCl2N5O4S/c1-3-22(10-35(33,34)11-22)28-20(31)14-8-13(24)7-12(2)18(14)27-21(32)16-9-17(23)29-30(16)19-15(25)5-4-6-26-19/h4-8,16H,3,9-11H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyYNIVIGIWCKGTLL-UHFFFAOYSA-N
MW603.33 g/mol
LogP3.93
Rot. Bonds6

About 5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide

5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide (PubChem CID 70863203) has the molecular formula C22H22BrCl2N5O4S and a molecular weight of 603.33 g/mol. Its IUPAC name is 5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide
PubChem CID70863203
Molecular FormulaC22H22BrCl2N5O4S
Molecular Weight603.33 g/mol
Exact Mass601.00
IUPAC Name5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide
SMILESCCC1(NC(=O)c2cc(Cl)cc(C)c2NC(=O)C2CC(Br)=NN2c2ncccc2Cl)CS(=O)(=O)C1
InChIInChI=1S/C22H22BrCl2N5O4S/c1-3-22(10-35(33,34)11-22)28-20(31)14-8-13(24)7-12(2)18(14)27-21(32)16-9-17(23)29-30(16)19-15(25)5-4-6-26-19/h4-8,16H,3,9-11H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyYNIVIGIWCKGTLL-UHFFFAOYSA-N
XLogP3.93
TPSA120.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.33
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide 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

CID 89038312
CID 89038312
CID 88848968
CID 88848968
[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate
CID 87205704
CID 89038333
CID 89038333
4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide
CID 170206423
N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carboxamide;ethane
CID 143438822
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide
CID 155756181
3-bromo-N-[4-chloro-2-methyl-6-(oxetan-2-ylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 68934993
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid
CID 121248607
N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide
CID 139371377
3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 141464590
3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 150047595

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of 5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide (CID 70863203) is 5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for 5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide is CCC1(NC(=O)c2cc(Cl)cc(C)c2NC(=O)C2CC(Br)=NN2c2ncccc2Cl)CS(=O)(=O)C1.
What is the InChIKey of 5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is YNIVIGIWCKGTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrCl2N5O4S/c1-3-22(10-35(33,34)11-22)28-20(31)14-8-13(24)7-12(2)18(14)27-21(32)16-9-17(23)29-30(16)19-15(25)5-4-6-26-19/h4-8,16H,3,9-11H2,1-2H3,(H,27,32)(H,28,31).
What are the key properties of 5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide?
5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 603.33 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 70863203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).