N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide

C20H18F3N3O4 — CID 121139633

IUPACN-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCn3nc(C(F)(F)F)cc3C3CC3)c(=O)oc12
InChIInChI=1S/C20H18F3N3O4/c1-29-15-4-2-3-12-9-13(19(28)30-17(12)15)18(27)24-7-8-26-14(11-5-6-11)10-16(25-26)20(21,22)23/h2-4,9-11H,5-8H2,1H3,(H,24,27)
InChIKeyJLMGDAUCOIHMJR-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.32
Rot. Bonds6

About N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide

N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 121139633) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID121139633
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC NameN-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCn3nc(C(F)(F)F)cc3C3CC3)c(=O)oc12
InChIInChI=1S/C20H18F3N3O4/c1-29-15-4-2-3-12-9-13(19(28)30-17(12)15)18(27)24-7-8-26-14(11-5-6-11)10-16(25-26)20(21,22)23/h2-4,9-11H,5-8H2,1H3,(H,24,27)
InChIKeyJLMGDAUCOIHMJR-UHFFFAOYSA-N
XLogP3.32
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-oxochromene-3-carboxamide
CID 71807757
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 71793444
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,6-difluorobenzamide
CID 121139543
8-methoxy-2-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]chromene-3-carboxamide
CID 121033378
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-(3-methoxyphenyl)acetamide
CID 121139555
1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(2-methoxyethyl)urea
CID 71807788
1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 71807793
N-[2-(4-fluorophenyl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 26795926
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]propanamide
CID 121139501
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4,5-triethoxybenzamide
CID 121139647
N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-8-ethoxy-2-oxochromene-3-carboxamide
CID 121120267
N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 121139270

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide (CID 121139633) is N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)NCCn3nc(C(F)(F)F)cc3C3CC3)c(=O)oc12.
What is the InChIKey of N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is JLMGDAUCOIHMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-29-15-4-2-3-12-9-13(19(28)30-17(12)15)18(27)24-7-8-26-14(11-5-6-11)10-16(25-26)20(21,22)23/h2-4,9-11H,5-8H2,1H3,(H,24,27).
What are the key properties of N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 421.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 121139633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).