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

C18H18Cl2N4O — CID 8866434

IUPAC(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C(\C#N)C(=O)NC(C)C
InChIInChI=1S/C18H18Cl2N4O/c1-11(2)22-18(25)14(9-21)8-15-12(3)23-24(17(15)20)10-13-6-4-5-7-16(13)19/h4-8,11H,10H2,1-3H3,(H,22,25)/b14-8+
InChIKeyTUMCMRQUGNNKNM-RIYZIHGNSA-N
MW377.28 g/mol
LogP3.98
Rot. Bonds5

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

(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 8866434) has the molecular formula C18H18Cl2N4O and a molecular weight of 377.28 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID8866434
Molecular FormulaC18H18Cl2N4O
Molecular Weight377.28 g/mol
Exact Mass376.09
IUPAC Name(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C(\C#N)C(=O)NC(C)C
InChIInChI=1S/C18H18Cl2N4O/c1-11(2)22-18(25)14(9-21)8-15-12(3)23-24(17(15)20)10-13-6-4-5-7-16(13)19/h4-8,11H,10H2,1-3H3,(H,22,25)/b14-8+
InChIKeyTUMCMRQUGNNKNM-RIYZIHGNSA-N
XLogP3.98
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.98
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-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 8866457
(E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide
CID 40674443
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 8862072
[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7913819
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 8864981
4-amino-N-[(Z)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide
CID 9071256
(Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126235881
[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methanol
CID 16769903
(Z)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enehydrazide
CID 10040556
(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119243799
4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 27105378
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 55530406

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide (CID 8866434) is (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide is Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C(\C#N)C(=O)NC(C)C.
What is the InChIKey of (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is TUMCMRQUGNNKNM-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H18Cl2N4O/c1-11(2)22-18(25)14(9-21)8-15-12(3)23-24(17(15)20)10-13-6-4-5-7-16(13)19/h4-8,11H,10H2,1-3H3,(H,22,25)/b14-8+.
What are the key properties of (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
(E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 377.28 g/mol, XLogP of 3.98, 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-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 8866434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).