ethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate

C26H31ClN6O4 — CID 172568356

IUPACethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C)c2)nn1-c1cc(N2CCOCC2)c(N)c(N(CC)C(=O)CCl)n1
InChIInChI=1S/C26H31ClN6O4/c1-4-32(23(34)16-27)25-24(28)20(31-9-11-36-12-10-31)15-22(29-25)33-21(26(35)37-5-2)14-19(30-33)18-8-6-7-17(3)13-18/h6-8,13-15H,4-5,9-12,16,28H2,1-3H3
InChIKeyHZOPCTKZBQBHRQ-UHFFFAOYSA-N
MW527.03 g/mol
LogP3.43
Rot. Bonds8

About ethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate

ethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate (PubChem CID 172568356) has the molecular formula C26H31ClN6O4 and a molecular weight of 527.03 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate
PubChem CID172568356
Molecular FormulaC26H31ClN6O4
Molecular Weight527.03 g/mol
Exact Mass526.21
IUPAC Nameethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C)c2)nn1-c1cc(N2CCOCC2)c(N)c(N(CC)C(=O)CCl)n1
InChIInChI=1S/C26H31ClN6O4/c1-4-32(23(34)16-27)25-24(28)20(31-9-11-36-12-10-31)15-22(29-25)33-21(26(35)37-5-2)14-19(30-33)18-8-6-7-17(3)13-18/h6-8,13-15H,4-5,9-12,16,28H2,1-3H3
InChIKeyHZOPCTKZBQBHRQ-UHFFFAOYSA-N
XLogP3.43
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.03
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate 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

ethyl 1-[6-(ethylamino)-4-morpholin-4-yl-5-nitro-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate
CID 172568578
1-[3-(2-methoxyethyl)-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-N,N-dimethyl-3-(3-methylphenyl)pyrazole-5-carboxamide
CID 172568503
ethane;1-(2-iodosulfanyl-7-morpholin-4-ylfuro[3,2-b]pyridin-5-yl)-3-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 166156008
ethyl 1-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate
CID 2405026
1-[2-(chloromethyl)-3-ethyl-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazole-5-carbaldehyde;methoxyethane
CID 172568572
2-methoxy-2-[4-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]ethanol
CID 166709521
[1-[3-(cyclopropylmethyl)-7-morpholin-4-ylimidazo[4,5-b]pyridin-5-yl]-3-(3-methylphenyl)pyrazol-5-yl]methanol
CID 172568664
4-[2-methoxy-6-[3-(3-methylphenyl)-5-(morpholin-4-ylmethyl)pyrazol-1-yl]pyrimidin-4-yl]morpholine
CID 156832189
4-[2-ethenyl-6-[5-methyl-3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-4-yl]morpholine
CID 156832211
ethyl 2-amino-5-morpholin-4-ylpyridine-4-carboxylate
CID 114194649
3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid
CID 2381073
4-[2-(chloromethyl)-5-[3-(3-methylphenyl)pyrazol-1-yl]-1H-imidazo[4,5-b]pyridin-7-yl]morpholine
CID 169032485

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate (CID 172568356) is ethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cccc(C)c2)nn1-c1cc(N2CCOCC2)c(N)c(N(CC)C(=O)CCl)n1.
What is the InChIKey of ethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate?
The InChIKey is HZOPCTKZBQBHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4/c1-4-32(23(34)16-27)25-24(28)20(31-9-11-36-12-10-31)15-22(29-25)33-21(26(35)37-5-2)14-19(30-33)18-8-6-7-17(3)13-18/h6-8,13-15H,4-5,9-12,16,28H2,1-3H3.
What are the key properties of ethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate?
ethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate has a molecular weight of 527.03 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-6-[(2-chloroacetyl)-ethylamino]-4-morpholin-4-yl-2-pyridinyl]-3-(3-methylphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 172568356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).