N-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide

C20H19ClN4O2 — CID 55944958

IUPACN-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide
SMILESO=C(CCCNC(=O)c1cn[nH]c1-c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN4O2/c21-15-8-10-16(11-9-15)24-18(26)7-4-12-22-20(27)17-13-23-25-19(17)14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,4,7,12H2,(H,22,27)(H,23,25)(H,24,26)
InChIKeyKFYMDVJYTNDSLZ-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.88
Rot. Bonds7

About N-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide

N-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide (PubChem CID 55944958) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is N-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide
PubChem CID55944958
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC NameN-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide
SMILESO=C(CCCNC(=O)c1cn[nH]c1-c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN4O2/c21-15-8-10-16(11-9-15)24-18(26)7-4-12-22-20(27)17-13-23-25-19(17)14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,4,7,12H2,(H,22,27)(H,23,25)(H,24,26)
InChIKeyKFYMDVJYTNDSLZ-UHFFFAOYSA-N
XLogP3.88
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-N-(4-phenoxybutyl)-1H-pyrazole-4-carboxamide
CID 16599389
3-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]propanoic acid
CID 43354670
methyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate
CID 29493001
N-(3-amino-3-oxopropyl)-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide;chlorobenzene
CID 171540373
N-[2-(4-chloropyrazol-1-yl)ethyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 72913584
methyl 3-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]propanoate
CID 60712516
5-(4-chlorophenyl)-N-(3-propan-2-yloxypropyl)-1H-pyrazole-4-carboxamide
CID 30544747
N-[4-(4-chloroanilino)-4-oxobutyl]-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 55946238
5-phenyl-N-(3-pyridin-2-ylpropyl)-1H-pyrazole-4-carboxamide
CID 72935188
5-(4-chlorophenyl)-N-(2-hydroxy-2-phenylethyl)-1H-pyrazole-4-carboxamide
CID 155946762
5-(3-chlorophenyl)-N-(3-methylsulfinylpropyl)-1H-pyrazole-4-carboxamide
CID 75425510
5-(4-chlorophenyl)-N-(4-ethylphenyl)-1H-pyrazole-4-carboxamide
CID 20950773

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide (CID 55944958) is N-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide is O=C(CCCNC(=O)c1cn[nH]c1-c1ccccc1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide?
The InChIKey is KFYMDVJYTNDSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c21-15-8-10-16(11-9-15)24-18(26)7-4-12-22-20(27)17-13-23-25-19(17)14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,4,7,12H2,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of N-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide?
N-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide has a molecular weight of 382.85 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 55944958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).