(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide

C25H24N6O — CID 56560630

IUPAC(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)NCc1nncn1C1CC1
InChIInChI=1S/C25H24N6O/c32-24(26-15-23-28-27-18-31(23)22-12-13-22)14-11-21-17-30(16-19-7-3-1-4-8-19)29-25(21)20-9-5-2-6-10-20/h1-11,14,17-18,22H,12-13,15-16H2,(H,26,32)/b14-11+
InChIKeyJHURRUKIDQJZMS-SDNWHVSQSA-N
MW424.51 g/mol
LogP3.85
Rot. Bonds8

About (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide

(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (PubChem CID 56560630) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
PubChem CID56560630
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)NCc1nncn1C1CC1
InChIInChI=1S/C25H24N6O/c32-24(26-15-23-28-27-18-31(23)22-12-13-22)14-11-21-17-30(16-19-7-3-1-4-8-19)29-25(21)20-9-5-2-6-10-20/h1-11,14,17-18,22H,12-13,15-16H2,(H,26,32)/b14-11+
InChIKeyJHURRUKIDQJZMS-SDNWHVSQSA-N
XLogP3.85
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
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3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
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(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26820186
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
CID 46530484
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide
CID 72688847
(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
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(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857452
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
CID 76867642
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide
CID 55966851
(E)-N-[2-(ethylamino)-2-oxoethyl]-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide
CID 9489312

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (CID 56560630) is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)NCc1nncn1C1CC1.
What is the InChIKey of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The InChIKey is JHURRUKIDQJZMS-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H24N6O/c32-24(26-15-23-28-27-18-31(23)22-12-13-22)14-11-21-17-30(16-19-7-3-1-4-8-19)29-25(21)20-9-5-2-6-10-20/h1-11,14,17-18,22H,12-13,15-16H2,(H,26,32)/b14-11+.
What are the key properties of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide has a molecular weight of 424.51 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 56560630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).