(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C20H21ClN4O — CID 8864981

IUPAC(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(Cn2nc(C)c(/C=C(\C#N)C(=O)N3CCCC3)c2Cl)cc1
InChIInChI=1S/C20H21ClN4O/c1-14-5-7-16(8-6-14)13-25-19(21)18(15(2)23-25)11-17(12-22)20(26)24-9-3-4-10-24/h5-8,11H,3-4,9-10,13H2,1-2H3/b17-11+
InChIKeyLYKWCOJTMCGQJP-GZTJUZNOSA-N
MW368.87 g/mol
LogP3.73
Rot. Bonds4

About (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 8864981) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID8864981
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(Cn2nc(C)c(/C=C(\C#N)C(=O)N3CCCC3)c2Cl)cc1
InChIInChI=1S/C20H21ClN4O/c1-14-5-7-16(8-6-14)13-25-19(21)18(15(2)23-25)11-17(12-22)20(26)24-9-3-4-10-24/h5-8,11H,3-4,9-10,13H2,1-2H3/b17-11+
InChIKeyLYKWCOJTMCGQJP-GZTJUZNOSA-N
XLogP3.73
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.73
H-Bond Donors ≤ 50
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-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 8866457
4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 27105378
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 8862072
4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687400
(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 8866434
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]-1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 56547679
[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769617
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-en-1-one
CID 99179125
2-[4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-methylacetamide
CID 78801342
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126378859

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 8864981) is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is Cc1ccc(Cn2nc(C)c(/C=C(\C#N)C(=O)N3CCCC3)c2Cl)cc1.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is LYKWCOJTMCGQJP-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-14-5-7-16(8-6-14)13-25-19(21)18(15(2)23-25)11-17(12-22)20(26)24-9-3-4-10-24/h5-8,11H,3-4,9-10,13H2,1-2H3/b17-11+.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 368.87 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 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-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 8864981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).