1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide

C17H14F3N3O3 — CID 4078202

IUPAC1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(C)n1
InChIInChI=1S/C17H14F3N3O3/c1-3-23-8-12(9(2)22-23)16(25)21-10-4-5-11-13(17(18,19)20)7-15(24)26-14(11)6-10/h4-8H,3H2,1-2H3,(H,21,25)
InChIKeyHBTORGJMCCKUAW-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.59
Rot. Bonds3

About 1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide

1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide (PubChem CID 4078202) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
PubChem CID4078202
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(C)n1
InChIInChI=1S/C17H14F3N3O3/c1-3-23-8-12(9(2)22-23)16(25)21-10-4-5-11-13(17(18,19)20)7-15(24)26-14(11)6-10/h4-8H,3H2,1-2H3,(H,21,25)
InChIKeyHBTORGJMCCKUAW-UHFFFAOYSA-N
XLogP3.59
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.59
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-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide (CID 4078202) is 1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide is CCn1cc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(C)n1.
What is the InChIKey of 1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
The InChIKey is HBTORGJMCCKUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c1-3-23-8-12(9(2)22-23)16(25)21-10-4-5-11-13(17(18,19)20)7-15(24)26-14(11)6-10/h4-8H,3H2,1-2H3,(H,21,25).
What are the key properties of 1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide has a molecular weight of 365.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 4078202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).