4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide

C15H9F3IN3O3 — CID 1000931

IUPAC4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C15H9F3IN3O3/c1-22-13(10(19)6-20-22)14(24)21-7-2-3-8-9(15(16,17)18)5-12(23)25-11(8)4-7/h2-6H,1H3,(H,21,24)
InChIKeyIPAQHJGBDJCQRW-UHFFFAOYSA-N
MW463.15 g/mol
LogP3.40
Rot. Bonds2

About 4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide

4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide (PubChem CID 1000931) has the molecular formula C15H9F3IN3O3 and a molecular weight of 463.15 g/mol. Its IUPAC name is 4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide
PubChem CID1000931
Molecular FormulaC15H9F3IN3O3
Molecular Weight463.15 g/mol
Exact Mass462.96
IUPAC Name4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C15H9F3IN3O3/c1-22-13(10(19)6-20-22)14(24)21-7-2-3-8-9(15(16,17)18)5-12(23)25-11(8)4-7/h2-6H,1H3,(H,21,24)
InChIKeyIPAQHJGBDJCQRW-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
4-chloro-2-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-3-carboxamide
CID 6469392
2-{4-Oxo-1H,4H-chromeno[4,3-C]pyrazol-1-YL}-N-[4-(trifluoromethyl)phenyl]acetamide
CID 20855482
1-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1H-pyrazole-5-carboxamide
CID 6467183
US9957261, Example 8
CID 118694726
2-benzyl-5-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide
CID 1011985
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
3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 166634174
3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 166634786
1,3-dimethyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]-1H-pyrazole-5-carboxamide
CID 4536622

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
The IUPAC name of 4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide (CID 1000931) is 4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
The canonical SMILES for 4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide is Cn1ncc(I)c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
The InChIKey is IPAQHJGBDJCQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3IN3O3/c1-22-13(10(19)6-20-22)14(24)21-7-2-3-8-9(15(16,17)18)5-12(23)25-11(8)4-7/h2-6H,1H3,(H,21,24).
What are the key properties of 4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-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 4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 1000931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).