4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C16H8ClF6N3O3 — CID 4770292

IUPAC4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C16H8ClF6N3O3/c1-26-12(11(17)13(25-26)16(21,22)23)14(28)24-6-2-3-7-8(15(18,19)20)5-10(27)29-9(7)4-6/h2-5H,1H3,(H,24,28)
InChIKeyYZJBXKQCGNDKNC-UHFFFAOYSA-N
MW439.70 g/mol
LogP4.47
Rot. Bonds2

About 4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 4770292) has the molecular formula C16H8ClF6N3O3 and a molecular weight of 439.70 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID4770292
Molecular FormulaC16H8ClF6N3O3
Molecular Weight439.70 g/mol
Exact Mass439.02
IUPAC Name4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C16H8ClF6N3O3/c1-26-12(11(17)13(25-26)16(21,22)23)14(28)24-6-2-3-7-8(15(18,19)20)5-10(27)29-9(7)4-6/h2-5H,1H3,(H,24,28)
InChIKeyYZJBXKQCGNDKNC-UHFFFAOYSA-N
XLogP4.47
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.70
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 1017906
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CID 6469392
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CID 2209136
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CID 6467183
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CID 118694726
CID 118694726
CID 153295963
CID 153295963
CID 153296196
CID 153296196
CID 4078202
CID 4078202
CID 134224047
CID 134224047
CID 134224130
CID 134224130
CID 134224160
CID 134224160
CID 1000931
CID 1000931

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 4770292) is 4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is YZJBXKQCGNDKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF6N3O3/c1-26-12(11(17)13(25-26)16(21,22)23)14(28)24-6-2-3-7-8(15(18,19)20)5-10(27)29-9(7)4-6/h2-5H,1H3,(H,24,28).
What are the key properties of 4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 439.70 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4770292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).