3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide

C24H27N3O — CID 5206073

IUPAC3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide
SMILESCCC(CC)NC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C24H27N3O/c1-4-21(5-2)25-23(28)16-15-20-17-27(22-9-7-6-8-10-22)26-24(20)19-13-11-18(3)12-14-19/h6-17,21H,4-5H2,1-3H3,(H,25,28)
InChIKeyVMZMGKCVDCBIEV-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.17
Rot. Bonds7

About 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide

3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide (PubChem CID 5206073) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide
PubChem CID5206073
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide
SMILESCCC(CC)NC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C24H27N3O/c1-4-21(5-2)25-23(28)16-15-20-17-27(22-9-7-6-8-10-22)26-24(20)19-13-11-18(3)12-14-19/h6-17,21H,4-5H2,1-3H3,(H,25,28)
InChIKeyVMZMGKCVDCBIEV-UHFFFAOYSA-N
XLogP5.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea
CID 156597868
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea
CID 162396028
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2120722
ethyl N-[2-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557533
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300145
(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide
CID 6235662
(E)-1-(4-methylphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 18228455

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide?
The IUPAC name of 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide (CID 5206073) is 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide.
What is the SMILES notation for 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide?
The canonical SMILES for 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide is CCC(CC)NC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(C)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide?
The InChIKey is VMZMGKCVDCBIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O/c1-4-21(5-2)25-23(28)16-15-20-17-27(22-9-7-6-8-10-22)26-24(20)19-13-11-18(3)12-14-19/h6-17,21H,4-5H2,1-3H3,(H,25,28).
What are the key properties of 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide?
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide has a molecular weight of 373.50 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide is sourced from PubChem (CID 5206073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).