N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide

C27H30N4O4 — CID 54678811

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide
SMILESCCCCCCn1c(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c2ccccc21
InChIInChI=1S/C27H30N4O4/c1-4-5-6-12-17-30-21-16-11-10-15-20(21)24(32)22(26(30)34)25(33)28-23-18(2)29(3)31(27(23)35)19-13-8-7-9-14-19/h7-11,13-16,32H,4-6,12,17H2,1-3H3,(H,28,33)
InChIKeyWKJFLZHEAQRIIZ-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.34
Rot. Bonds8

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide (PubChem CID 54678811) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide
PubChem CID54678811
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide
SMILESCCCCCCn1c(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c2ccccc21
InChIInChI=1S/C27H30N4O4/c1-4-5-6-12-17-30-21-16-11-10-15-20(21)24(32)22(26(30)34)25(33)28-23-18(2)29(3)31(27(23)35)19-13-8-7-9-14-19/h7-11,13-16,32H,4-6,12,17H2,1-3H3,(H,28,33)
InChIKeyWKJFLZHEAQRIIZ-UHFFFAOYSA-N
XLogP4.34
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Roquinimex
CID 54676478
Paquinimod
CID 54684617
N-(1-Benzyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbonyl)glycine
CID 54685215
3-Quinolinecarboxamide, 1,2-dihydro-N-hexyl-4-hydroxy-2-oxo-
CID 54677800
N-benzyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide
CID 54680441
3-Quinolinecarboxamide, 1,2-dihydro-4-hydroxy-N-(1-methylethyl)-2-oxo-
CID 54679386
1-Butyl-4-hydroxy-N-(3-methylphenyl)-2-oxo-1,2-dihydro-3-quinolinecarboxamide
CID 54683118
1-Butyl-4-hydroxy-2-oxo-1,2-dihydro-quinoline-3-carboxylic acid phenethyl-amide
CID 54682638
1-butyl-4-hydroxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxoquinoline-3-carboxamide
CID 54681514
4-[(2-hydroxybenzyl)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 3595244
1-ethyl-4-hydroxy-N-(4-methylphenyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide
CID 54684065
N'-benzoyl-1-ethyl-4-hydroxy-2-oxoquinoline-3-carbohydrazide
CID 54679949

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide (CID 54678811) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide is CCCCCCn1c(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c2ccccc21.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide?
The InChIKey is WKJFLZHEAQRIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-4-5-6-12-17-30-21-16-11-10-15-20(21)24(32)22(26(30)34)25(33)28-23-18(2)29(3)31(27(23)35)19-13-8-7-9-14-19/h7-11,13-16,32H,4-6,12,17H2,1-3H3,(H,28,33).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 54678811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).