1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide

C16H11F3N4O5 — CID 4536622

IUPAC1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H11F3N4O5/c1-7-13(23(26)27)14(22(2)21-7)15(25)20-8-3-4-9-10(16(17,18)19)6-12(24)28-11(9)5-8/h3-6H,1-2H3,(H,20,25)
InChIKeyIICDRWAXGPSNQF-UHFFFAOYSA-N
MW396.28 g/mol
LogP3.01
Rot. Bonds3

About 1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide

1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide (PubChem CID 4536622) has the molecular formula C16H11F3N4O5 and a molecular weight of 396.28 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide
PubChem CID4536622
Molecular FormulaC16H11F3N4O5
Molecular Weight396.28 g/mol
Exact Mass396.07
IUPAC Name1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H11F3N4O5/c1-7-13(23(26)27)14(22(2)21-7)15(25)20-8-3-4-9-10(16(17,18)19)6-12(24)28-11(9)5-8/h3-6H,1-2H3,(H,20,25)
InChIKeyIICDRWAXGPSNQF-UHFFFAOYSA-N
XLogP3.01
TPSA120.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.01
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 1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
The IUPAC name of 1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide (CID 4536622) is 1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
The InChIKey is IICDRWAXGPSNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O5/c1-7-13(23(26)27)14(22(2)21-7)15(25)20-8-3-4-9-10(16(17,18)19)6-12(24)28-11(9)5-8/h3-6H,1-2H3,(H,20,25).
What are the key properties of 1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide has a molecular weight of 396.28 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 4536622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).