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

C31H32N4O4 — CID 46084939

IUPACethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)n(-c2ccccc2OC)n1
InChIInChI=1S/C31H32N4O4/c1-4-39-31(37)26-21-28(35(32-26)27-11-7-8-12-29(27)38-3)23-13-15-24(16-14-23)33-17-19-34(20-18-33)30(36)25-10-6-5-9-22(25)2/h5-16,21H,4,17-20H2,1-3H3
InChIKeyIEKHJSXDLOASOL-UHFFFAOYSA-N
MW524.62 g/mol
LogP5.00
Rot. Bonds7

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

ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (PubChem CID 46084939) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
PubChem CID46084939
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Nameethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)n(-c2ccccc2OC)n1
InChIInChI=1S/C31H32N4O4/c1-4-39-31(37)26-21-28(35(32-26)27-11-7-8-12-29(27)38-3)23-13-15-24(16-14-23)33-17-19-34(20-18-33)30(36)25-10-6-5-9-22(25)2/h5-16,21H,4,17-20H2,1-3H3
InChIKeyIEKHJSXDLOASOL-UHFFFAOYSA-N
XLogP5.00
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-acetyloxyacetyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46093283
ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46109412
ethyl 1-(2-chlorophenyl)-5-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
CID 46085923
ethyl 5-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46084934
ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
CID 46085856
ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079812
ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 46093276
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-(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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (CID 46084939) is ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)n(-c2ccccc2OC)n1.
What is the InChIKey of ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The InChIKey is IEKHJSXDLOASOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-4-39-31(37)26-21-28(35(32-26)27-11-7-8-12-29(27)38-3)23-13-15-24(16-14-23)33-17-19-34(20-18-33)30(36)25-10-6-5-9-22(25)2/h5-16,21H,4,17-20H2,1-3H3.
What are the key properties of ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate has a molecular weight of 524.62 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46084939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).