(E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide

C23H25N3O — CID 42997386

IUPAC(E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide
SMILESCCN(Cc1ccccc1)C(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C23H25N3O/c1-4-25(17-20-11-7-5-8-12-20)23(27)16-15-22-18(2)24-26(19(22)3)21-13-9-6-10-14-21/h5-16H,4,17H2,1-3H3/b16-15+
InChIKeyMRCBBICJCNKXMP-FOCLMDBBSA-N
MW359.47 g/mol
LogP4.55
Rot. Bonds6

About (E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide

(E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide (PubChem CID 42997386) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is (E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide
PubChem CID42997386
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name(E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide
SMILESCCN(Cc1ccccc1)C(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C23H25N3O/c1-4-25(17-20-11-7-5-8-12-20)23(27)16-15-22-18(2)24-26(19(22)3)21-13-9-6-10-14-21/h5-16H,4,17H2,1-3H3/b16-15+
InChIKeyMRCBBICJCNKXMP-FOCLMDBBSA-N
XLogP4.55
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531461
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 78792692
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(cyclopropylmethyl)-N-ethylprop-2-enamide
CID 86939441
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489262
(E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 37484166
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid
CID 10541113
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
CID 9488301
3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 55326475
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 169454458
3,5-dimethyl-1-phenyl-4-[(Z)-prop-1-enyl]pyrazole
CID 143867977

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide (CID 42997386) is (E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide is CCN(Cc1ccccc1)C(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of (E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide?
The InChIKey is MRCBBICJCNKXMP-FOCLMDBBSA-N. The full InChI is InChI=1S/C23H25N3O/c1-4-25(17-20-11-7-5-8-12-20)23(27)16-15-22-18(2)24-26(19(22)3)21-13-9-6-10-14-21/h5-16H,4,17H2,1-3H3/b16-15+.
What are the key properties of (E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide?
(E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide has a molecular weight of 359.47 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide is sourced from PubChem (CID 42997386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).