(E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide

C23H22N4O — CID 9118596

IUPAC(E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C23H22N4O/c1-17-22(18(2)27(25-17)21-7-5-4-6-8-21)16-26(3)23(28)14-13-19-9-11-20(15-24)12-10-19/h4-14H,16H2,1-3H3/b14-13+
InChIKeySQUVSIXHBITETD-BUHFOSPRSA-N
MW370.46 g/mol
LogP4.03
Rot. Bonds5

About (E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide

(E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide (PubChem CID 9118596) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is (E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
PubChem CID9118596
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name(E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C23H22N4O/c1-17-22(18(2)27(25-17)21-7-5-4-6-8-21)16-26(3)23(28)14-13-19-9-11-20(15-24)12-10-19/h4-14H,16H2,1-3H3/b14-13+
InChIKeySQUVSIXHBITETD-BUHFOSPRSA-N
XLogP4.03
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 97428954
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26116522
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-ethoxyphenyl)-N-methylprop-2-enamide
CID 9140685
(E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
CID 17457526
(2R)-N-(4-cyanophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanamide
CID 9436928
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,3-trimethylbutanamide
CID 78799265
(E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19456559
N-[(4-cyanophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 25106481
3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
CID 27533724
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylhexanamide
CID 60521825
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 33214740
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea
CID 78833744

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide (CID 9118596) is (E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)/C=C/c1ccc(C#N)cc1.
What is the InChIKey of (E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide?
The InChIKey is SQUVSIXHBITETD-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H22N4O/c1-17-22(18(2)27(25-17)21-7-5-4-6-8-21)16-26(3)23(28)14-13-19-9-11-20(15-24)12-10-19/h4-14H,16H2,1-3H3/b14-13+.
What are the key properties of (E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide?
(E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide has a molecular weight of 370.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9118596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).