N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H14F3N3O3 — CID 16579201

IUPACN-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)ccc12
InChIInChI=1S/C21H14F3N3O3/c1-12-9-18(28)30-17-10-13(7-8-15(12)17)26-20(29)16-11-25-27(19(16)21(22,23)24)14-5-3-2-4-6-14/h2-11H,1H3,(H,26,29)
InChIKeyMPAOKQSEMIDANX-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.56
Rot. Bonds3

About N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 16579201) has the molecular formula C21H14F3N3O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID16579201
Molecular FormulaC21H14F3N3O3
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC NameN-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)ccc12
InChIInChI=1S/C21H14F3N3O3/c1-12-9-18(28)30-17-10-13(7-8-15(12)17)26-20(29)16-11-25-27(19(16)21(22,23)24)14-5-3-2-4-6-14/h2-11H,1H3,(H,26,29)
InChIKeyMPAOKQSEMIDANX-UHFFFAOYSA-N
XLogP4.56
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.56
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 N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 16579201) is N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cc(=O)oc2cc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)ccc12.
What is the InChIKey of N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MPAOKQSEMIDANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3/c1-12-9-18(28)30-17-10-13(7-8-15(12)17)26-20(29)16-11-25-27(19(16)21(22,23)24)14-5-3-2-4-6-14/h2-11H,1H3,(H,26,29).
What are the key properties of N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 413.36 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 16579201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).