ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate

C27H33N3O5 — CID 92770915

IUPACethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H](C)CC)n(-c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)n1
InChIInChI=1S/C27H33N3O5/c1-6-18(3)23-17-22(27(32)35-7-2)29-30(23)21-11-9-20(10-12-21)26(31)28-15-14-19-8-13-24(33-4)25(16-19)34-5/h8-13,16-18H,6-7,14-15H2,1-5H3,(H,28,31)/t18-/m0/s1
InChIKeyPVCDAXIVWLJMEI-SFHVURJKSA-N
MW479.58 g/mol
LogP4.55
Rot. Bonds11

About ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate

ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate (PubChem CID 92770915) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
PubChem CID92770915
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Nameethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H](C)CC)n(-c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)n1
InChIInChI=1S/C27H33N3O5/c1-6-18(3)23-17-22(27(32)35-7-2)29-30(23)21-11-9-20(10-12-21)26(31)28-15-14-19-8-13-24(33-4)25(16-19)34-5/h8-13,16-18H,6-7,14-15H2,1-5H3,(H,28,31)/t18-/m0/s1
InChIKeyPVCDAXIVWLJMEI-SFHVURJKSA-N
XLogP4.55
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate
CID 46082575
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 110372761
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide
CID 109048227
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119263813
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138
ethyl 4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]furan-3-carboxylate
CID 13206091
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-(5-methylpyrazol-1-yl)benzamide
CID 9482509
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 47017921
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 26775714
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(phenoxymethyl)benzamide
CID 26733446
ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46083143
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate (CID 92770915) is ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc([C@@H](C)CC)n(-c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)n1.
What is the InChIKey of ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate?
The InChIKey is PVCDAXIVWLJMEI-SFHVURJKSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-6-18(3)23-17-22(27(32)35-7-2)29-30(23)21-11-9-20(10-12-21)26(31)28-15-14-19-8-13-24(33-4)25(16-19)34-5/h8-13,16-18H,6-7,14-15H2,1-5H3,(H,28,31)/t18-/m0/s1.
What are the key properties of ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate?
ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 92770915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).