N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide

C20H13FN4O5 — CID 2970733

IUPACN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C20H13FN4O5/c21-14-3-1-12(2-4-14)10-24-11-15(9-22-24)23-19(26)17-8-13-7-16(25(28)29)5-6-18(13)30-20(17)27/h1-9,11H,10H2,(H,23,26)
InChIKeyKLYNXYDAKIANHR-UHFFFAOYSA-N
MW408.35 g/mol
LogP3.34
Rot. Bonds5

About N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide

N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide (PubChem CID 2970733) has the molecular formula C20H13FN4O5 and a molecular weight of 408.35 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide
PubChem CID2970733
Molecular FormulaC20H13FN4O5
Molecular Weight408.35 g/mol
Exact Mass408.09
IUPAC NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C20H13FN4O5/c21-14-3-1-12(2-4-14)10-24-11-15(9-22-24)23-19(26)17-8-13-7-16(25(28)29)5-6-18(13)30-20(17)27/h1-9,11H,10H2,(H,23,26)
InChIKeyKLYNXYDAKIANHR-UHFFFAOYSA-N
XLogP3.34
TPSA120.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-Nitro-3-(pyrazole-1-carbonyl)chromen-2-one
CID 1245763
1-(4-Fluorophenyl)-5-[(6-nitro-2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylic acid
CID 145987652
N-(4-cyano-1-phenylpyrazol-5-yl)-6-nitro-2-oxochromene-3-carboxamide
CID 145988790
N-[4-cyano-1-(4-fluorophenyl)pyrazol-5-yl]-6-nitro-2-oxochromene-3-carboxamide
CID 145992858
Ethyl 1-(4-fluorophenyl)-5-[(6-nitro-2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate
CID 145993877
8-methoxy-2-oxo-N-[3-(1H-pyrazol-1-ylmethyl)phenyl]-2H-chromene-3-carboxamide
CID 1246834
3-[(4-nitro-1H-pyrazol-1-yl)carbonyl]-2H-chromen-2-one
CID 671849
N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-2-oxo-2H-chromene-3-carboxamide
CID 1225604
N-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide
CID 7471333
N-[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]-6-nitro-2-oxo-2H-chromene-3-carboxamide
CID 2970911
N-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-6-nitro-2-oxo-2H-chromene-3-carboxamide
CID 2970949
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19336495

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide (CID 2970733) is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide is O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc2cc([N+](=O)[O-])ccc2oc1=O.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide?
The InChIKey is KLYNXYDAKIANHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O5/c21-14-3-1-12(2-4-14)10-24-11-15(9-22-24)23-19(26)17-8-13-7-16(25(28)29)5-6-18(13)30-20(17)27/h1-9,11H,10H2,(H,23,26).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide?
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide has a molecular weight of 408.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-6-nitro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2970733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).