(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide

C19H21ClN4O — CID 8866457

IUPAC(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C(\C#N)C(=O)NC(C)C)c2Cl)cc1
InChIInChI=1S/C19H21ClN4O/c1-12(2)22-19(25)16(10-21)9-17-14(4)23-24(18(17)20)11-15-7-5-13(3)6-8-15/h5-9,12H,11H2,1-4H3,(H,22,25)/b16-9+
InChIKeyOBLVFPIYIKRAMX-CXUHLZMHSA-N
MW356.86 g/mol
LogP3.63
Rot. Bonds5

About (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide

(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 8866457) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID8866457
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C(\C#N)C(=O)NC(C)C)c2Cl)cc1
InChIInChI=1S/C19H21ClN4O/c1-12(2)22-19(25)16(10-21)9-17-14(4)23-24(18(17)20)11-15-7-5-13(3)6-8-15/h5-9,12H,11H2,1-4H3,(H,22,25)/b16-9+
InChIKeyOBLVFPIYIKRAMX-CXUHLZMHSA-N
XLogP3.63
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 8866434
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 8864981
4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 27105378
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 8862072
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile
CID 126810028
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
CID 56584406
(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829807
[2-oxo-2-(propan-2-ylamino)ethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355653
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 134030646
[1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 46791216

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide (CID 8866457) is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide is Cc1ccc(Cn2nc(C)c(/C=C(\C#N)C(=O)NC(C)C)c2Cl)cc1.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is OBLVFPIYIKRAMX-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-12(2)22-19(25)16(10-21)9-17-14(4)23-24(18(17)20)11-15-7-5-13(3)6-8-15/h5-9,12H,11H2,1-4H3,(H,22,25)/b16-9+.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 356.86 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 8866457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).