1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide

C13H11ClF3N3O3 — CID 139836354

IUPAC1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide
SMILESCOc1cc(-n2nc(C)c(OC(F)F)c2C(N)=O)c(F)cc1Cl
InChIInChI=1S/C13H11ClF3N3O3/c1-5-11(23-13(16)17)10(12(18)21)20(19-5)8-4-9(22-2)6(14)3-7(8)15/h3-4,13H,1-2H3,(H2,18,21)
InChIKeyXCAICEPPOKQXQK-UHFFFAOYSA-N
MW349.70 g/mol
LogP2.68
Rot. Bonds5

About 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide

1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide (PubChem CID 139836354) has the molecular formula C13H11ClF3N3O3 and a molecular weight of 349.70 g/mol. Its IUPAC name is 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide
PubChem CID139836354
Molecular FormulaC13H11ClF3N3O3
Molecular Weight349.70 g/mol
Exact Mass349.04
IUPAC Name1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide
SMILESCOc1cc(-n2nc(C)c(OC(F)F)c2C(N)=O)c(F)cc1Cl
InChIInChI=1S/C13H11ClF3N3O3/c1-5-11(23-13(16)17)10(12(18)21)20(19-5)8-4-9(22-2)6(14)3-7(8)15/h3-4,13H,1-2H3,(H2,18,21)
InChIKeyXCAICEPPOKQXQK-UHFFFAOYSA-N
XLogP2.68
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.70
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-hydroxy-3-methylpyrazole-5-carbonitrile
CID 139836370
2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-6-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 10926600
ethyl 2-[4-chloro-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171004298
1-(4-chloro-2-fluoro-5-methoxyphenyl)ethane-1,2-diamine
CID 66517708
4-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenoxy]benzoic acid
CID 19912213
2-(5-chloro-2-fluoro-4-methoxyphenyl)acetic acid
CID 56840543
3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol
CID 163538569
[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate
CID 19745697
1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 82200947
2-(4-chloro-2-fluoro-5-methoxyphenyl)propanoic acid
CID 83895316
4-chloro-2-fluoro-5-methoxyphenol
CID 91801475
2-[4-chloro-2-fluoro-5-(4-hydroxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 19912225

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide?
The IUPAC name of 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide (CID 139836354) is 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide?
The canonical SMILES for 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide is COc1cc(-n2nc(C)c(OC(F)F)c2C(N)=O)c(F)cc1Cl.
What is the InChIKey of 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide?
The InChIKey is XCAICEPPOKQXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O3/c1-5-11(23-13(16)17)10(12(18)21)20(19-5)8-4-9(22-2)6(14)3-7(8)15/h3-4,13H,1-2H3,(H2,18,21).
What are the key properties of 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide?
1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide has a molecular weight of 349.70 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethoxy)-3-methylpyrazole-5-carboxamide is sourced from PubChem (CID 139836354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).