N-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide

C16H19F2N3O2 — CID 126813949

IUPACN-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N(CCO)CC(F)F)[nH]n2)cc1C
InChIInChI=1S/C16H19F2N3O2/c1-10-3-4-12(7-11(10)2)13-8-14(20-19-13)16(23)21(5-6-22)9-15(17)18/h3-4,7-8,15,22H,5-6,9H2,1-2H3,(H,19,20)
InChIKeyCASYHHJFQBAWCK-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.39
Rot. Bonds6

About N-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide

N-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide (PubChem CID 126813949) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide
PubChem CID126813949
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC NameN-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N(CCO)CC(F)F)[nH]n2)cc1C
InChIInChI=1S/C16H19F2N3O2/c1-10-3-4-12(7-11(10)2)13-8-14(20-19-13)16(23)21(5-6-22)9-15(17)18/h3-4,7-8,15,22H,5-6,9H2,1-2H3,(H,19,20)
InChIKeyCASYHHJFQBAWCK-UHFFFAOYSA-N
XLogP2.39
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide (CID 126813949) is N-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)N(CCO)CC(F)F)[nH]n2)cc1C.
What is the InChIKey of N-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is CASYHHJFQBAWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O2/c1-10-3-4-12(7-11(10)2)13-8-14(20-19-13)16(23)21(5-6-22)9-15(17)18/h3-4,7-8,15,22H,5-6,9H2,1-2H3,(H,19,20).
What are the key properties of N-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide?
N-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 323.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 126813949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).