1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide

C15H9F3N4O5 — CID 3280621

IUPAC1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C15H9F3N4O5/c1-21-13(10(6-19-21)22(25)26)14(24)20-7-2-3-8-9(15(16,17)18)5-12(23)27-11(8)4-7/h2-6H,1H3,(H,20,24)
InChIKeyUIUXSIBWFKIEGQ-UHFFFAOYSA-N
MW382.25 g/mol
LogP2.71
Rot. Bonds3

About 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide

1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide (PubChem CID 3280621) has the molecular formula C15H9F3N4O5 and a molecular weight of 382.25 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide
PubChem CID3280621
Molecular FormulaC15H9F3N4O5
Molecular Weight382.25 g/mol
Exact Mass382.05
IUPAC Name1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C15H9F3N4O5/c1-21-13(10(6-19-21)22(25)26)14(24)20-7-2-3-8-9(15(16,17)18)5-12(23)27-11(8)4-7/h2-6H,1H3,(H,20,24)
InChIKeyUIUXSIBWFKIEGQ-UHFFFAOYSA-N
XLogP2.71
TPSA120.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide (CID 3280621) is 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
The InChIKey is UIUXSIBWFKIEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O5/c1-21-13(10(6-19-21)22(25)26)14(24)20-7-2-3-8-9(15(16,17)18)5-12(23)27-11(8)4-7/h2-6H,1H3,(H,20,24).
What are the key properties of 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide has a molecular weight of 382.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 3280621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).