N-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide

C15H12N4O5 — CID 7471333

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C15H12N4O5/c1-7-13(8(2)18-17-7)16-14(20)11-6-9-5-10(19(22)23)3-4-12(9)24-15(11)21/h3-6H,1-2H3,(H,16,20)(H,17,18)
InChIKeyCRBRQYBRYQGGEW-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.29
Rot. Bonds3

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide (PubChem CID 7471333) has the molecular formula C15H12N4O5 and a molecular weight of 328.28 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide
PubChem CID7471333
Molecular FormulaC15H12N4O5
Molecular Weight328.28 g/mol
Exact Mass328.08
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C15H12N4O5/c1-7-13(8(2)18-17-7)16-14(20)11-6-9-5-10(19(22)23)3-4-12(9)24-15(11)21/h3-6H,1-2H3,(H,16,20)(H,17,18)
InChIKeyCRBRQYBRYQGGEW-UHFFFAOYSA-N
XLogP2.29
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide (CID 7471333) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide is Cc1n[nH]c(C)c1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O.
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide?
The InChIKey is CRBRQYBRYQGGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5/c1-7-13(8(2)18-17-7)16-14(20)11-6-9-5-10(19(22)23)3-4-12(9)24-15(11)21/h3-6H,1-2H3,(H,16,20)(H,17,18).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide has a molecular weight of 328.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-6-nitro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 7471333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).