N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C16H18F3N3O — CID 146322613

IUPACN-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cccc(C(C)(C)C)c2F)c(C(F)F)n1
InChIInChI=1S/C16H18F3N3O/c1-16(2,3)10-6-5-7-11(12(10)17)20-15(23)9-8-22(4)21-13(9)14(18)19/h5-8,14H,1-4H3,(H,20,23)
InChIKeyNWMIXWGKXJDUED-UHFFFAOYSA-N
MW325.33 g/mol
LogP4.05
Rot. Bonds3

About N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 146322613) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID146322613
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC NameN-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cccc(C(C)(C)C)c2F)c(C(F)F)n1
InChIInChI=1S/C16H18F3N3O/c1-16(2,3)10-6-5-7-11(12(10)17)20-15(23)9-8-22(4)21-13(9)14(18)19/h5-8,14H,1-4H3,(H,20,23)
InChIKeyNWMIXWGKXJDUED-UHFFFAOYSA-N
XLogP4.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 146322613) is N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2cccc(C(C)(C)C)c2F)c(C(F)F)n1.
What is the InChIKey of N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is NWMIXWGKXJDUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O/c1-16(2,3)10-6-5-7-11(12(10)17)20-15(23)9-8-22(4)21-13(9)14(18)19/h5-8,14H,1-4H3,(H,20,23).
What are the key properties of N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 325.33 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 146322613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).