1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide

C22H25ClN4O — CID 46578034

IUPAC1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(N(C)C)cc2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4O/c1-15(2)21-20(14-25-27(21)19-11-7-17(23)8-12-19)22(28)24-13-16-5-9-18(10-6-16)26(3)4/h5-12,14-15H,13H2,1-4H3,(H,24,28)
InChIKeyDSJMWYSBTZXGCT-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.65
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 46578034) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID46578034
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(N(C)C)cc2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4O/c1-15(2)21-20(14-25-27(21)19-11-7-17(23)8-12-19)22(28)24-13-16-5-9-18(10-6-16)26(3)4/h5-12,14-15H,13H2,1-4H3,(H,24,28)
InChIKeyDSJMWYSBTZXGCT-UHFFFAOYSA-N
XLogP4.65
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 60516632
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 119383145
1-(4-chlorophenyl)-N-[2-(diethylamino)propyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 55676094
1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 78854387
1-(4-chlorophenyl)-5-propan-2-yl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 56557816
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 3827367
N-(2-benzamidoethyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31839795
N-(3-aminobutyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide;hydrochloride
CID 119496336
1-(4-methylphenyl)-5-propan-2-yl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55797748
1-(4-chlorophenyl)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 38742483
1-(4-chlorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 55693629
1-(4-chlorophenyl)-N-[(2R)-2-(ethylamino)propyl]-5-propan-2-ylpyrazole-4-carboxamide;hydrochloride
CID 120651600

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide (CID 46578034) is 1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide is CC(C)c1c(C(=O)NCc2ccc(N(C)C)cc2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is DSJMWYSBTZXGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-15(2)21-20(14-25-27(21)19-11-7-17(23)8-12-19)22(28)24-13-16-5-9-18(10-6-16)26(3)4/h5-12,14-15H,13H2,1-4H3,(H,24,28).
What are the key properties of 1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 396.92 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 46578034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).