1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide

C20H25ClN6O — CID 19271947

IUPAC1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccn(Cn3nc(C)c(Cl)c3C)n2)cc1
InChIInChI=1S/C20H25ClN6O/c1-5-25(6-2)17-9-7-16(8-10-17)22-20(28)18-11-12-26(24-18)13-27-15(4)19(21)14(3)23-27/h7-12H,5-6,13H2,1-4H3,(H,22,28)
InChIKeyKNYKIXHCUCEUEC-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.95
Rot. Bonds7

About 1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide

1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide (PubChem CID 19271947) has the molecular formula C20H25ClN6O and a molecular weight of 400.91 g/mol. Its IUPAC name is 1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide
PubChem CID19271947
Molecular FormulaC20H25ClN6O
Molecular Weight400.91 g/mol
Exact Mass400.18
IUPAC Name1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccn(Cn3nc(C)c(Cl)c3C)n2)cc1
InChIInChI=1S/C20H25ClN6O/c1-5-25(6-2)17-9-7-16(8-10-17)22-20(28)18-11-12-26(24-18)13-27-15(4)19(21)14(3)23-27/h7-12H,5-6,13H2,1-4H3,(H,22,28)
InChIKeyKNYKIXHCUCEUEC-UHFFFAOYSA-N
XLogP3.95
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazole-3-carboxamide
CID 19272233
N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19264401
4-[[1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19272028
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-chlorophenyl)methyl]pyrazole-3-carboxamide
CID 35530432
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19271951
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide
CID 19264817
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19272041
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazole-3-carboxamide
CID 35527618
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278422
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19264318
ethyl 5-acetyl-2-[[1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19271996
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(3,4-diethoxyphenyl)methyl]pyrazole-3-carboxamide
CID 19272090

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide (CID 19271947) is 1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide is CCN(CC)c1ccc(NC(=O)c2ccn(Cn3nc(C)c(Cl)c3C)n2)cc1.
What is the InChIKey of 1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide?
The InChIKey is KNYKIXHCUCEUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O/c1-5-25(6-2)17-9-7-16(8-10-17)22-20(28)18-11-12-26(24-18)13-27-15(4)19(21)14(3)23-27/h7-12H,5-6,13H2,1-4H3,(H,22,28).
What are the key properties of 1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide?
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide has a molecular weight of 400.91 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).