[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate

C21H24N4O3 — CID 74734998

IUPAC[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)OC2C=CC(c3c(C)nn(CCC#N)c3C)C2)cc1
InChIInChI=1S/C21H24N4O3/c1-14-20(15(2)25(24-14)12-4-11-22)16-5-8-19(13-16)28-21(26)23-17-6-9-18(27-3)10-7-17/h5-10,16,19H,4,12-13H2,1-3H3,(H,23,26)
InChIKeyQPXNFMPFFQTZPD-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.08
Rot. Bonds6

About [4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate

[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate (PubChem CID 74734998) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is [4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate
PubChem CID74734998
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)OC2C=CC(c3c(C)nn(CCC#N)c3C)C2)cc1
InChIInChI=1S/C21H24N4O3/c1-14-20(15(2)25(24-14)12-4-11-22)16-5-8-19(13-16)28-21(26)23-17-6-9-18(27-3)10-7-17/h5-10,16,19H,4,12-13H2,1-3H3,(H,23,26)
InChIKeyQPXNFMPFFQTZPD-UHFFFAOYSA-N
XLogP4.08
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate?
The IUPAC name of [4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate (CID 74734998) is [4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)OC2C=CC(c3c(C)nn(CCC#N)c3C)C2)cc1.
What is the InChIKey of [4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate?
The InChIKey is QPXNFMPFFQTZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-20(15(2)25(24-14)12-4-11-22)16-5-8-19(13-16)28-21(26)23-17-6-9-18(27-3)10-7-17/h5-10,16,19H,4,12-13H2,1-3H3,(H,23,26).
What are the key properties of [4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate?
[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate has a molecular weight of 380.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 74734998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).