4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide

C25H24ClN5O2 — CID 27105378

IUPAC4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide
SMILESCc1ccc(Cn2nc(C)c(/C=C(\C#N)C(=O)Nc3ccc(C(=O)N(C)C)cc3)c2Cl)cc1
InChIInChI=1S/C25H24ClN5O2/c1-16-5-7-18(8-6-16)15-31-23(26)22(17(2)29-31)13-20(14-27)24(32)28-21-11-9-19(10-12-21)25(33)30(3)4/h5-13H,15H2,1-4H3,(H,28,32)/b20-13+
InChIKeyNIPSAOIFIHFHEZ-DEDYPNTBSA-N
MW461.95 g/mol
LogP4.45
Rot. Bonds6

About 4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide

4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide (PubChem CID 27105378) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is 4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide
PubChem CID27105378
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC Name4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide
SMILESCc1ccc(Cn2nc(C)c(/C=C(\C#N)C(=O)Nc3ccc(C(=O)N(C)C)cc3)c2Cl)cc1
InChIInChI=1S/C25H24ClN5O2/c1-16-5-7-18(8-6-16)15-31-23(26)22(17(2)29-31)13-20(14-27)24(32)28-21-11-9-19(10-12-21)25(33)30(3)4/h5-13H,15H2,1-4H3,(H,28,32)/b20-13+
InChIKeyNIPSAOIFIHFHEZ-DEDYPNTBSA-N
XLogP4.45
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-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-phenylpyrazol-4-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 18284746
5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 52713102
(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
(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
1-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-(4-methylphenyl)indazole-3-carboxamide
CID 68639909
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 3599697
1-[(4-chlorophenyl)methyl]-N-[4-(dimethylcarbamoyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 34546638
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide (CID 27105378) is 4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide is Cc1ccc(Cn2nc(C)c(/C=C(\C#N)C(=O)Nc3ccc(C(=O)N(C)C)cc3)c2Cl)cc1.
What is the InChIKey of 4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is NIPSAOIFIHFHEZ-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c1-16-5-7-18(8-6-16)15-31-23(26)22(17(2)29-31)13-20(14-27)24(32)28-21-11-9-19(10-12-21)25(33)30(3)4/h5-13H,15H2,1-4H3,(H,28,32)/b20-13+.
What are the key properties of 4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide?
4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 461.95 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 27105378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).