[4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate

C25H23ClF3N3O2 — CID 74734829

IUPAC[4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCc1ccc(-n2nc(C)c(C3C=CC(OC(=O)Nc4cccc(C(F)(F)F)c4)C3)c2C)cc1Cl
InChIInChI=1S/C25H23ClF3N3O2/c1-14-7-9-20(13-22(14)26)32-16(3)23(15(2)31-32)17-8-10-21(11-17)34-24(33)30-19-6-4-5-18(12-19)25(27,28)29/h4-10,12-13,17,21H,11H2,1-3H3,(H,30,33)
InChIKeyQMPMSLWLLFAVRT-UHFFFAOYSA-N
MW489.93 g/mol
LogP7.13
Rot. Bonds4

About [4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate

[4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 74734829) has the molecular formula C25H23ClF3N3O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is [4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID74734829
Molecular FormulaC25H23ClF3N3O2
Molecular Weight489.93 g/mol
Exact Mass489.14
IUPAC Name[4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCc1ccc(-n2nc(C)c(C3C=CC(OC(=O)Nc4cccc(C(F)(F)F)c4)C3)c2C)cc1Cl
InChIInChI=1S/C25H23ClF3N3O2/c1-14-7-9-20(13-22(14)26)32-16(3)23(15(2)31-32)17-8-10-21(11-17)34-24(33)30-19-6-4-5-18(12-19)25(27,28)29/h4-10,12-13,17,21H,11H2,1-3H3,(H,30,33)
InChIKeyQMPMSLWLLFAVRT-UHFFFAOYSA-N
XLogP7.13
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 57.13
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 [4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 74734829) is [4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate is Cc1ccc(-n2nc(C)c(C3C=CC(OC(=O)Nc4cccc(C(F)(F)F)c4)C3)c2C)cc1Cl.
What is the InChIKey of [4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is QMPMSLWLLFAVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2/c1-14-7-9-20(13-22(14)26)32-16(3)23(15(2)31-32)17-8-10-21(11-17)34-24(33)30-19-6-4-5-18(12-19)25(27,28)29/h4-10,12-13,17,21H,11H2,1-3H3,(H,30,33).
What are the key properties of [4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 489.93 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 74734829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).