N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide

C20H14ClN5O4 — CID 86968318

IUPACN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide
SMILESO=C(NCc1cnn(-c2ccc(Cl)cc2)c1)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H14ClN5O4/c21-13-1-3-14(4-2-13)25-11-12(10-23-25)9-22-20(28)17-8-19(27)24-18-6-5-15(26(29)30)7-16(17)18/h1-8,10-11H,9H2,(H,22,28)(H,24,27)
InChIKeyKWDBDKKIFHVNPB-UHFFFAOYSA-N
MW423.82 g/mol
LogP3.21
Rot. Bonds5

About N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 86968318) has the molecular formula C20H14ClN5O4 and a molecular weight of 423.82 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide
PubChem CID86968318
Molecular FormulaC20H14ClN5O4
Molecular Weight423.82 g/mol
Exact Mass423.07
IUPAC NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide
SMILESO=C(NCc1cnn(-c2ccc(Cl)cc2)c1)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H14ClN5O4/c21-13-1-3-14(4-2-13)25-11-12(10-23-25)9-22-20(28)17-8-19(27)24-18-6-5-15(26(29)30)7-16(17)18/h1-8,10-11H,9H2,(H,22,28)(H,24,27)
InChIKeyKWDBDKKIFHVNPB-UHFFFAOYSA-N
XLogP3.21
TPSA122.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 86968529
N-[(2R)-2-(ethylamino)propyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide
CID 120651419
2,3-dichloro-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]benzamide
CID 86968465
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
CID 136902466
2-chloro-4-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 16613767
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 86968538
2-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-5-methoxybenzamide
CID 86968645
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 86968543
4-(4-chlorophenyl)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-oxobutanamide
CID 86968466
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-benzofuran-2-carboxamide
CID 86968691
2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide
CID 67362358
5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide
CID 86968268

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide (CID 86968318) is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide is O=C(NCc1cnn(-c2ccc(Cl)cc2)c1)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is KWDBDKKIFHVNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O4/c21-13-1-3-14(4-2-13)25-11-12(10-23-25)9-22-20(28)17-8-19(27)24-18-6-5-15(26(29)30)7-16(17)18/h1-8,10-11H,9H2,(H,22,28)(H,24,27).
What are the key properties of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide?
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 423.82 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 86968318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).