5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide

C18H23F2N3O — CID 123671756

IUPAC5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide
SMILESCN(C(=O)c1cn[nH]c1C(F)F)c1ccccc1CCC(C)(C)C
InChIInChI=1S/C18H23F2N3O/c1-18(2,3)10-9-12-7-5-6-8-14(12)23(4)17(24)13-11-21-22-15(13)16(19)20/h5-8,11,16H,9-10H2,1-4H3,(H,21,22)
InChIKeyHCDNJZYBUGBJKD-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.60
Rot. Bonds5

About 5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide

5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide (PubChem CID 123671756) has the molecular formula C18H23F2N3O and a molecular weight of 335.40 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide
PubChem CID123671756
Molecular FormulaC18H23F2N3O
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide
SMILESCN(C(=O)c1cn[nH]c1C(F)F)c1ccccc1CCC(C)(C)C
InChIInChI=1S/C18H23F2N3O/c1-18(2,3)10-9-12-7-5-6-8-14(12)23(4)17(24)13-11-21-22-15(13)16(19)20/h5-8,11,16H,9-10H2,1-4H3,(H,21,22)
InChIKeyHCDNJZYBUGBJKD-UHFFFAOYSA-N
XLogP4.60
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide (CID 123671756) is 5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide is CN(C(=O)c1cn[nH]c1C(F)F)c1ccccc1CCC(C)(C)C.
What is the InChIKey of 5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is HCDNJZYBUGBJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O/c1-18(2,3)10-9-12-7-5-6-8-14(12)23(4)17(24)13-11-21-22-15(13)16(19)20/h5-8,11,16H,9-10H2,1-4H3,(H,21,22).
What are the key properties of 5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide?
5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[2-(3,3-dimethylbutyl)phenyl]-N-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 123671756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).