1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide

C25H31ClN4O — CID 112764521

IUPAC1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCCc1ccc(C(CNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)N(C)C)cc1
InChIInChI=1S/C25H31ClN4O/c1-6-19-11-13-20(14-12-19)23(29(4)5)15-27-25(31)24-17(2)28-30(18(24)3)16-21-9-7-8-10-22(21)26/h7-14,23H,6,15-16H2,1-5H3,(H,27,31)
InChIKeyITCASEGWNHCYHR-UHFFFAOYSA-N
MW439.00 g/mol
LogP4.80
Rot. Bonds8

About 1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 112764521) has the molecular formula C25H31ClN4O and a molecular weight of 439.00 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID112764521
Molecular FormulaC25H31ClN4O
Molecular Weight439.00 g/mol
Exact Mass438.22
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCCc1ccc(C(CNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)N(C)C)cc1
InChIInChI=1S/C25H31ClN4O/c1-6-19-11-13-20(14-12-19)23(29(4)5)15-27-25(31)24-17(2)28-30(18(24)3)16-21-9-7-8-10-22(21)26/h7-14,23H,6,15-16H2,1-5H3,(H,27,31)
InChIKeyITCASEGWNHCYHR-UHFFFAOYSA-N
XLogP4.80
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 2121968
1-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3,5-dimethylpyrazole-4-carboxamide
CID 112792809
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931
1-[(2-chlorophenyl)methyl]-N-(3-hydroxypropyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798305
N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119243799
3-(2-chlorophenyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 112764534
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 24640190
N-(1-amino-1-oxopropan-2-yl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 134045694
1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide
CID 35591804

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide (CID 112764521) is 1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide is CCc1ccc(C(CNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)N(C)C)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is ITCASEGWNHCYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O/c1-6-19-11-13-20(14-12-19)23(29(4)5)15-27-25(31)24-17(2)28-30(18(24)3)16-21-9-7-8-10-22(21)26/h7-14,23H,6,15-16H2,1-5H3,(H,27,31).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 439.00 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 112764521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).