[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate

C21H27N3O2 — CID 163147086

IUPAC[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate
SMILESCCCNC(=O)OC1C=CC(c2c(C)nn(-c3ccccc3C)c2C)C1
InChIInChI=1S/C21H27N3O2/c1-5-12-22-21(25)26-18-11-10-17(13-18)20-15(3)23-24(16(20)4)19-9-7-6-8-14(19)2/h6-11,17-18H,5,12-13H2,1-4H3,(H,22,25)
InChIKeyLZKQBHFJUGANLT-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.35
Rot. Bonds5

About [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate

[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate (PubChem CID 163147086) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate.

Molecular Properties

Compound Name[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate
PubChem CID163147086
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate
SMILESCCCNC(=O)OC1C=CC(c2c(C)nn(-c3ccccc3C)c2C)C1
InChIInChI=1S/C21H27N3O2/c1-5-12-22-21(25)26-18-11-10-17(13-18)20-15(3)23-24(16(20)4)19-9-7-6-8-14(19)2/h6-11,17-18H,5,12-13H2,1-4H3,(H,22,25)
InChIKeyLZKQBHFJUGANLT-UHFFFAOYSA-N
XLogP4.35
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.35
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
[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate
CID 163156208
(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol
CID 40777521
[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate
CID 74506422
N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-2-phenoxyacetamide
CID 26743419
1-ethyl-3-[(1R,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 163097026
2-[4-[4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163136169
N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine
CID 163170318
N-[2-[3,5-dimethyl-4-[4-(pyridin-2-ylmethylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]phenyl]-N-oxidohydroxylamine
CID 163176271
N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 61271139
2-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
CID 55209552
1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 26743431

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate?
The IUPAC name of [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate (CID 163147086) is [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate.
What is the SMILES notation for [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate?
The canonical SMILES for [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate is CCCNC(=O)OC1C=CC(c2c(C)nn(-c3ccccc3C)c2C)C1.
What is the InChIKey of [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate?
The InChIKey is LZKQBHFJUGANLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-5-12-22-21(25)26-18-11-10-17(13-18)20-15(3)23-24(16(20)4)19-9-7-6-8-14(19)2/h6-11,17-18H,5,12-13H2,1-4H3,(H,22,25).
What are the key properties of [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate?
[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate has a molecular weight of 353.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate is sourced from PubChem (CID 163147086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).