3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide

C16H19ClFN3O2 — CID 10807033

IUPAC3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCOc1cc(NC(=O)c2cc(C(C)(C)C)nn2C)c(Cl)cc1F
InChIInChI=1S/C16H19ClFN3O2/c1-16(2,3)14-8-12(21(4)20-14)15(22)19-11-7-13(23-5)10(18)6-9(11)17/h6-8H,1-5H3,(H,19,22)
InChIKeyXMBRISZFQBBKHC-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.77
Rot. Bonds3

About 3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 10807033) has the molecular formula C16H19ClFN3O2 and a molecular weight of 339.80 g/mol. Its IUPAC name is 3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide
PubChem CID10807033
Molecular FormulaC16H19ClFN3O2
Molecular Weight339.80 g/mol
Exact Mass339.11
IUPAC Name3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCOc1cc(NC(=O)c2cc(C(C)(C)C)nn2C)c(Cl)cc1F
InChIInChI=1S/C16H19ClFN3O2/c1-16(2,3)14-8-12(21(4)20-14)15(22)19-11-7-13(23-5)10(18)6-9(11)17/h6-8H,1-5H3,(H,19,22)
InChIKeyXMBRISZFQBBKHC-UHFFFAOYSA-N
XLogP3.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide
CID 87023647
3-tert-butyl-N-(3,4-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 10734263
3-tert-butyl-N-(5-carbamoyl-2-chlorophenyl)-1-methylpyrazole-5-carboxamide
CID 23732837
3-tert-butyl-N,1-dimethylpyrazole-5-carboxamide
CID 70247409
3-N,5-N-bis(5-chloro-2-methoxyphenyl)-1-methylpyrazole-3,5-dicarboxamide
CID 29097288
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpropanamide
CID 24856071
N-(2-aminoethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119384846
3-tert-butyl-N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-methylpyrazole-5-carbohydrazide
CID 78894033
N-(2-chloro-4,5-dimethoxyphenyl)-2,5-difluorobenzamide
CID 18139978
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(2-methoxyphenyl)urea
CID 2811926
N-(2-chloro-4,5-dimethoxyphenyl)-2-methyl-2-(methylamino)propanamide
CID 62836762
4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 2164180

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide (CID 10807033) is 3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide is COc1cc(NC(=O)c2cc(C(C)(C)C)nn2C)c(Cl)cc1F.
What is the InChIKey of 3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is XMBRISZFQBBKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O2/c1-16(2,3)14-8-12(21(4)20-14)15(22)19-11-7-13(23-5)10(18)6-9(11)17/h6-8H,1-5H3,(H,19,22).
What are the key properties of 3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 339.80 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 10807033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).