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

C26H29N3O2 — CID 40777687

IUPAC[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
SMILESCc1ccccc1-n1nc(C)c([C@H]2C=C[C@@H](OC(=O)N[C@H](C)c3ccccc3)C2)c1C
InChIInChI=1S/C26H29N3O2/c1-17-10-8-9-13-24(17)29-20(4)25(19(3)28-29)22-14-15-23(16-22)31-26(30)27-18(2)21-11-6-5-7-12-21/h5-15,18,22-23H,16H2,1-4H3,(H,27,30)/t18-,22+,23-/m1/s1
InChIKeyZJFJGMYTGHQAMI-YFXJRYMSSA-N
MW415.54 g/mol
LogP5.70
Rot. Bonds5

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

[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate (PubChem CID 40777687) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate.

Molecular Properties

Compound Name[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
PubChem CID40777687
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
SMILESCc1ccccc1-n1nc(C)c([C@H]2C=C[C@@H](OC(=O)N[C@H](C)c3ccccc3)C2)c1C
InChIInChI=1S/C26H29N3O2/c1-17-10-8-9-13-24(17)29-20(4)25(19(3)28-29)22-14-15-23(16-22)31-26(30)27-18(2)21-11-6-5-7-12-21/h5-15,18,22-23H,16H2,1-4H3,(H,27,30)/t18-,22+,23-/m1/s1
InChIKeyZJFJGMYTGHQAMI-YFXJRYMSSA-N
XLogP5.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propan-2-ylcarbamate
CID 26743381
[(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-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-propan-2-ylphenyl)carbamate
CID 40777744
[(1S,4R)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
CID 40777693
[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate
CID 40777743
2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate
CID 6733719
[(1S,4R)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 40777737
[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
CID 40777691
[(1S,4R)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 40777732
[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate
CID 74734956
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 74734993
2-fluoroethyl N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]carbamate
CID 138037451

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-[(1R)-1-phenylethyl]carbamate?
The IUPAC name of [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate (CID 40777687) is [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]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-[(1R)-1-phenylethyl]carbamate?
The canonical SMILES for [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate is Cc1ccccc1-n1nc(C)c([C@H]2C=C[C@@H](OC(=O)N[C@H](C)c3ccccc3)C2)c1C.
What is the InChIKey of [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate?
The InChIKey is ZJFJGMYTGHQAMI-YFXJRYMSSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-17-10-8-9-13-24(17)29-20(4)25(19(3)28-29)22-14-15-23(16-22)31-26(30)27-18(2)21-11-6-5-7-12-21/h5-15,18,22-23H,16H2,1-4H3,(H,27,30)/t18-,22+,23-/m1/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-[(1R)-1-phenylethyl]carbamate?
[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate has a molecular weight of 415.54 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(1R)-1-phenylethyl]carbamate is sourced from PubChem (CID 40777687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).