[2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

C20H22ClN3O3 — CID 71890939

IUPAC[2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(Cl)c1C=CC(=O)Oc1ccccc1C(=O)NC1CCCC1
InChIInChI=1S/C20H22ClN3O3/c1-13-15(19(21)24(2)23-13)11-12-18(25)27-17-10-6-5-9-16(17)20(26)22-14-7-3-4-8-14/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,22,26)
InChIKeySDQMNZWTYKDCGB-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.67
Rot. Bonds5

About [2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

[2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 71890939) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
PubChem CID71890939
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name[2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(Cl)c1C=CC(=O)Oc1ccccc1C(=O)NC1CCCC1
InChIInChI=1S/C20H22ClN3O3/c1-13-15(19(21)24(2)23-13)11-12-18(25)27-17-10-6-5-9-16(17)20(26)22-14-7-3-4-8-14/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,22,26)
InChIKeySDQMNZWTYKDCGB-UHFFFAOYSA-N
XLogP3.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N'-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 35930069
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 42333066
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755640
2-chloro-N-cyclopentylbenzamide
CID 669043
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 8957185
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 103798440
(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 76857996
N-cyclohexyl-2-methylpyridine-3-carboxamide
CID 78951017
N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 3703078
(3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 43040848
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-phenylmethoxyprop-2-enamide
CID 74626756
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46693998

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (CID 71890939) is [2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(Cl)c1C=CC(=O)Oc1ccccc1C(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is SDQMNZWTYKDCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-13-15(19(21)24(2)23-13)11-12-18(25)27-17-10-6-5-9-16(17)20(26)22-14-7-3-4-8-14/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,22,26).
What are the key properties of [2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
[2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 387.87 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoyl)phenyl] 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 71890939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).