1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide

C26H27N5O5 — CID 131953873

IUPAC1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)c(=O)c(C(=O)Nc1cc(-c3ccccc3)nn1C)cn2CCCCC(=O)NO
InChIInChI=1S/C26H27N5O5/c1-30-23(15-21(28-30)17-8-4-3-5-9-17)27-26(34)20-16-31(13-7-6-10-24(32)29-35)22-12-11-18(36-2)14-19(22)25(20)33/h3-5,8-9,11-12,14-16,35H,6-7,10,13H2,1-2H3,(H,27,34)(H,29,32)
InChIKeyRNHCIGNFMATYGL-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.34
Rot. Bonds9

About 1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide

1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide (PubChem CID 131953873) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is 1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide
PubChem CID131953873
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)c(=O)c(C(=O)Nc1cc(-c3ccccc3)nn1C)cn2CCCCC(=O)NO
InChIInChI=1S/C26H27N5O5/c1-30-23(15-21(28-30)17-8-4-3-5-9-17)27-26(34)20-16-31(13-7-6-10-24(32)29-35)22-12-11-18(36-2)14-19(22)25(20)33/h3-5,8-9,11-12,14-16,35H,6-7,10,13H2,1-2H3,(H,27,34)(H,29,32)
InChIKeyRNHCIGNFMATYGL-UHFFFAOYSA-N
XLogP3.34
TPSA127.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]-3-methoxybenzamide
CID 1509647
N-(1,3-diphenyl-1H-pyrazol-5-yl)-3-methoxybenzamide
CID 11710424
1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide
CID 46831005
2-(3-Methoxy-4-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983710
2-(4-Fluoro-3-methoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983722
US9447106, 133a (peak 1)
CID 137228122
N-(1-phenyl-3-(3-methoxyphenyl)-1H-pyrazol-3-yl)benzamide
CID 11717640
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-methoxybenzamide
CID 135753062
7-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-2-(3-methoxy-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136970136
2-(3-Methoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983727
US9447106, 133b (peak 2)
CID 137228123
N-[1-(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]-3-methoxybenzamide
CID 135551656

Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide (CID 131953873) is 1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide is COc1ccc2c(c1)c(=O)c(C(=O)Nc1cc(-c3ccccc3)nn1C)cn2CCCCC(=O)NO.
What is the InChIKey of 1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide?
The InChIKey is RNHCIGNFMATYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-30-23(15-21(28-30)17-8-4-3-5-9-17)27-26(34)20-16-31(13-7-6-10-24(32)29-35)22-12-11-18(36-2)14-19(22)25(20)33/h3-5,8-9,11-12,14-16,35H,6-7,10,13H2,1-2H3,(H,27,34)(H,29,32).
What are the key properties of 1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide?
1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide has a molecular weight of 489.53 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 131953873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).