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

C15H10F3N3O3 — CID 3588369

IUPAC1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cn1
InChIInChI=1S/C15H10F3N3O3/c1-21-7-8(6-19-21)14(23)20-9-2-3-10-11(15(16,17)18)5-13(22)24-12(10)4-9/h2-7H,1H3,(H,20,23)
InChIKeyGISJSYPNAJKXIV-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.80
Rot. Bonds2

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

1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide (PubChem CID 3588369) has the molecular formula C15H10F3N3O3 and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
PubChem CID3588369
Molecular FormulaC15H10F3N3O3
Molecular Weight337.26 g/mol
Exact Mass337.07
IUPAC Name1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cn1
InChIInChI=1S/C15H10F3N3O3/c1-21-7-8(6-19-21)14(23)20-9-2-3-10-11(15(16,17)18)5-13(22)24-12(10)4-9/h2-7H,1H3,(H,20,23)
InChIKeyGISJSYPNAJKXIV-UHFFFAOYSA-N
XLogP2.80
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide (CID 3588369) is 1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cn1.
What is the InChIKey of 1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
The InChIKey is GISJSYPNAJKXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O3/c1-21-7-8(6-19-21)14(23)20-9-2-3-10-11(15(16,17)18)5-13(22)24-12(10)4-9/h2-7H,1H3,(H,20,23).
What are the key properties of 1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide has a molecular weight of 337.26 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 3588369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).