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

C21H27N3O2 — CID 26743381

IUPAC[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propan-2-ylcarbamate
SMILESCc1ccccc1-n1nc(C)c([C@H]2C=C[C@@H](OC(=O)NC(C)C)C2)c1C
InChIInChI=1S/C21H27N3O2/c1-13(2)22-21(25)26-18-11-10-17(12-18)20-15(4)23-24(16(20)5)19-9-7-6-8-14(19)3/h6-11,13,17-18H,12H2,1-5H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyOYUAQMAVCCWCDK-ZWKOTPCHSA-N
MW353.47 g/mol
LogP4.34
Rot. Bonds4

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

[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propan-2-ylcarbamate (PubChem CID 26743381) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propan-2-ylcarbamate
PubChem CID26743381
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propan-2-ylcarbamate
SMILESCc1ccccc1-n1nc(C)c([C@H]2C=C[C@@H](OC(=O)NC(C)C)C2)c1C
InChIInChI=1S/C21H27N3O2/c1-13(2)22-21(25)26-18-11-10-17(12-18)20-15(4)23-24(16(20)5)19-9-7-6-8-14(19)3/h6-11,13,17-18H,12H2,1-5H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyOYUAQMAVCCWCDK-ZWKOTPCHSA-N
XLogP4.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-propan-2-ylcarbamate?
The IUPAC name of [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propan-2-ylcarbamate (CID 26743381) is [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propan-2-ylcarbamate is Cc1ccccc1-n1nc(C)c([C@H]2C=C[C@@H](OC(=O)NC(C)C)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-propan-2-ylcarbamate?
The InChIKey is OYUAQMAVCCWCDK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-13(2)22-21(25)26-18-11-10-17(12-18)20-15(4)23-24(16(20)5)19-9-7-6-8-14(19)3/h6-11,13,17-18H,12H2,1-5H3,(H,22,25)/t17-,18+/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-propan-2-ylcarbamate?
[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propan-2-ylcarbamate has a molecular weight of 353.47 g/mol, XLogP of 4.34, 4 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-propan-2-ylcarbamate is sourced from PubChem (CID 26743381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).