ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate

C27H31ClN4O3 — CID 46085856

IUPACethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C27H31ClN4O3/c1-4-35-27(34)23-18-25(32(29-23)24-8-6-5-7-22(24)28)20-9-11-21(12-10-20)30-13-15-31(16-14-30)26(33)17-19(2)3/h5-12,18-19H,4,13-17H2,1-3H3
InChIKeyDPFOUBGMTCIZPZ-UHFFFAOYSA-N
MW495.02 g/mol
LogP5.06
Rot. Bonds7

About ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate

ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (PubChem CID 46085856) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
PubChem CID46085856
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Nameethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C27H31ClN4O3/c1-4-35-27(34)23-18-25(32(29-23)24-8-6-5-7-22(24)28)20-9-11-21(12-10-20)30-13-15-31(16-14-30)26(33)17-19(2)3/h5-12,18-19H,4,13-17H2,1-3H3
InChIKeyDPFOUBGMTCIZPZ-UHFFFAOYSA-N
XLogP5.06
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-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-(2-chlorophenyl)-5-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
CID 46085923
ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46109412
ethyl 5-[4-[4-(2-acetyloxyacetyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46093283
ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
CID 46084939
ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46093406
ethyl 5-[4-[4-(2-phenoxyacetyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46084973
ethyl 5-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46093303
ethyl 5-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46093342
ethyl 5-[4-[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093332
ethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093418
ethyl 5-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46084934
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (CID 46085856) is ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)n(-c2ccccc2Cl)n1.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The InChIKey is DPFOUBGMTCIZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-4-35-27(34)23-18-25(32(29-23)24-8-6-5-7-22(24)28)20-9-11-21(12-10-20)30-13-15-31(16-14-30)26(33)17-19(2)3/h5-12,18-19H,4,13-17H2,1-3H3.
What are the key properties of ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate has a molecular weight of 495.02 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46085856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).