[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate

C25H27N3O3 — CID 40777743

IUPAC[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H]2C=C[C@H](c3c(C)nn(-c4ccccc4C)c3C)C2)cc1
InChIInChI=1S/C25H27N3O3/c1-16-7-5-6-8-23(16)28-18(3)24(17(2)27-28)19-9-12-22(15-19)31-25(29)26-20-10-13-21(30-4)14-11-20/h5-14,19,22H,15H2,1-4H3,(H,26,29)/t19-,22+/m0/s1
InChIKeyBGDPJHSWOWKMQP-SIKLNZKXSA-N
MW417.51 g/mol
LogP5.47
Rot. Bonds5

About [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate

[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate (PubChem CID 40777743) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate
PubChem CID40777743
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H]2C=C[C@H](c3c(C)nn(-c4ccccc4C)c3C)C2)cc1
InChIInChI=1S/C25H27N3O3/c1-16-7-5-6-8-23(16)28-18(3)24(17(2)27-28)19-9-12-22(15-19)31-25(29)26-20-10-13-21(30-4)14-11-20/h5-14,19,22H,15H2,1-4H3,(H,26,29)/t19-,22+/m0/s1
InChIKeyBGDPJHSWOWKMQP-SIKLNZKXSA-N
XLogP5.47
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-butyl)-4-[({[(4-methoxyanilino)carbonyl]oxy}imino)methyl]-3,5-dimethyl-1H-pyrazole
CID 9583471
(1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
CID 40780411
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-phenoxyphenyl)carbamate
CID 44589916
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate
CID 44589917
4-[[[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]-N,N-dimethylaniline
CID 26743389
[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate
CID 40777690
N-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide
CID 44291673
[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate
CID 26743384
1-benzyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 25390026
[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
CID 26743429
[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-bromophenyl)carbamate
CID 40777689
(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine
CID 40777722

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate?
The IUPAC name of [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate (CID 40777743) is [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)O[C@@H]2C=C[C@H](c3c(C)nn(-c4ccccc4C)c3C)C2)cc1.
What is the InChIKey of [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate?
The InChIKey is BGDPJHSWOWKMQP-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16-7-5-6-8-23(16)28-18(3)24(17(2)27-28)19-9-12-22(15-19)31-25(29)26-20-10-13-21(30-4)14-11-20/h5-14,19,22H,15H2,1-4H3,(H,26,29)/t19-,22+/m0/s1.
What are the key properties of [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate?
[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate has a molecular weight of 417.51 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 40777743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).