N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide

C9H13F2N3O — CID 126795470

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide
SMILESCc1n[nH]c(C)c1NC(=O)CC(C)(F)F
InChIInChI=1S/C9H13F2N3O/c1-5-8(6(2)14-13-5)12-7(15)4-9(3,10)11/h4H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyVXYDRZDHAVISDH-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.01
Rot. Bonds3

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide (PubChem CID 126795470) has the molecular formula C9H13F2N3O and a molecular weight of 217.22 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide
PubChem CID126795470
Molecular FormulaC9H13F2N3O
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide
SMILESCc1n[nH]c(C)c1NC(=O)CC(C)(F)F
InChIInChI=1S/C9H13F2N3O/c1-5-8(6(2)14-13-5)12-7(15)4-9(3,10)11/h4H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyVXYDRZDHAVISDH-UHFFFAOYSA-N
XLogP2.01
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide (CID 126795470) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide is Cc1n[nH]c(C)c1NC(=O)CC(C)(F)F.
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide?
The InChIKey is VXYDRZDHAVISDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O/c1-5-8(6(2)14-13-5)12-7(15)4-9(3,10)11/h4H2,1-3H3,(H,12,15)(H,13,14).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide has a molecular weight of 217.22 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-3,3-difluorobutanamide is sourced from PubChem (CID 126795470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).