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

C15H9F3IN3O3 — CID 166634174

IUPAC3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(I)n1
InChIInChI=1S/C15H9F3IN3O3/c1-22-6-9(13(19)21-22)14(24)20-7-2-3-8-10(15(16,17)18)5-12(23)25-11(8)4-7/h2-6H,1H3,(H,20,24)
InChIKeyORDVJSQOQYETRI-UHFFFAOYSA-N
MW463.15 g/mol
LogP3.40
Rot. Bonds2

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

3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide (PubChem CID 166634174) has the molecular formula C15H9F3IN3O3 and a molecular weight of 463.15 g/mol. Its IUPAC name is 3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
PubChem CID166634174
Molecular FormulaC15H9F3IN3O3
Molecular Weight463.15 g/mol
Exact Mass462.96
IUPAC Name3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(I)n1
InChIInChI=1S/C15H9F3IN3O3/c1-22-6-9(13(19)21-22)14(24)20-7-2-3-8-10(15(16,17)18)5-12(23)25-11(8)4-7/h2-6H,1H3,(H,20,24)
InChIKeyORDVJSQOQYETRI-UHFFFAOYSA-N
XLogP3.40
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.15
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]-1H-pyrazole-3-carboxamide
CID 1001330
4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]-1H-pyrazole-3-carboxamide
CID 1017906
1-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1H-pyrazole-5-carboxamide
CID 6467183
1-(3-methoxyphenyl)-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 44327136
1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 3588369
1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 4078202
1-methyl-N-phenyl-3-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxamide
CID 76323244
3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 166634786
4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]-1H-pyrazole-5-carboxamide
CID 1000931
3-Fluoro-4-methyl-7-(1h-pyrazol-1-yl)-2h-chromen-2-one
CID 137321294
7-(1h-Pyrazol-1-yl)-4-(trifluoromethyl)-2h-chromen-2-one
CID 137321324
3-(4-oxochromeno[4,3-c]pyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 129906331

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide (CID 166634174) is 3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-iodo-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)c(I)n1.
What is the InChIKey of 3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
The InChIKey is ORDVJSQOQYETRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3IN3O3/c1-22-6-9(13(19)21-22)14(24)20-7-2-3-8-10(15(16,17)18)5-12(23)25-11(8)4-7/h2-6H,1H3,(H,20,24).
What are the key properties of 3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide has a molecular weight of 463.15 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 166634174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).