(E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide

C20H23ClN4O — CID 40674443

IUPAC(E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C20H23ClN4O/c1-4-5-10-23-20(26)17(12-22)11-18-14(2)24-25(15(18)3)13-16-8-6-7-9-19(16)21/h6-9,11H,4-5,10,13H2,1-3H3,(H,23,26)/b17-11+
InChIKeyNFJTVWMCLPOYDW-GZTJUZNOSA-N
MW370.88 g/mol
LogP4.02
Rot. Bonds7

About (E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide

(E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide (PubChem CID 40674443) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is (E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide
PubChem CID40674443
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name(E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C20H23ClN4O/c1-4-5-10-23-20(26)17(12-22)11-18-14(2)24-25(15(18)3)13-16-8-6-7-9-19(16)21/h6-9,11H,4-5,10,13H2,1-3H3,(H,23,26)/b17-11+
InChIKeyNFJTVWMCLPOYDW-GZTJUZNOSA-N
XLogP4.02
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1-[(2-chlorophenyl)methyl]-N-(3-hydroxypropyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798305
(E)-N-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 9070935
(Z)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 46634993
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 27163435
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide
CID 134024205
N'-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
CID 9120759
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931
N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 42973835

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide (CID 40674443) is (E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide is CCCCNC(=O)/C(C#N)=C/c1c(C)nn(Cc2ccccc2Cl)c1C.
What is the InChIKey of (E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide?
The InChIKey is NFJTVWMCLPOYDW-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H23ClN4O/c1-4-5-10-23-20(26)17(12-22)11-18-14(2)24-25(15(18)3)13-16-8-6-7-9-19(16)21/h6-9,11H,4-5,10,13H2,1-3H3,(H,23,26)/b17-11+.
What are the key properties of (E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide?
(E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide has a molecular weight of 370.88 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 40674443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).