1-(5,5-difluorohexyl)pyrazole-3-carboxamide

C10H15F2N3O — CID 70864559

IUPAC1-(5,5-difluorohexyl)pyrazole-3-carboxamide
SMILESCC(F)(F)CCCCn1ccc(C(N)=O)n1
InChIInChI=1S/C10H15F2N3O/c1-10(11,12)5-2-3-6-15-7-4-8(14-15)9(13)16/h4,7H,2-3,5-6H2,1H3,(H2,13,16)
InChIKeyIYRBQEKHBWCNNT-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.81
Rot. Bonds6

About 1-(5,5-difluorohexyl)pyrazole-3-carboxamide

1-(5,5-difluorohexyl)pyrazole-3-carboxamide (PubChem CID 70864559) has the molecular formula C10H15F2N3O and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-(5,5-difluorohexyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(5,5-difluorohexyl)pyrazole-3-carboxamide
PubChem CID70864559
Molecular FormulaC10H15F2N3O
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name1-(5,5-difluorohexyl)pyrazole-3-carboxamide
SMILESCC(F)(F)CCCCn1ccc(C(N)=O)n1
InChIInChI=1S/C10H15F2N3O/c1-10(11,12)5-2-3-6-15-7-4-8(14-15)9(13)16/h4,7H,2-3,5-6H2,1H3,(H2,13,16)
InChIKeyIYRBQEKHBWCNNT-UHFFFAOYSA-N
XLogP1.81
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-1-ethylpyrazole-3-carboxamide
CID 6464929
N-(2-aminoethyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 2060975
1-Methyl-1H-pyrazole-3-carboxamide
CID 13464586
1-methyl-1H-pyrazole-5-carboxamide
CID 7020587
1-methyl-1H-pyrazole-3-carbohydrazide
CID 955611
1H-Pyrazole-3-carboxaldehyde, 1-(2,2,2-trifluoroethyl)-
CID 54556375
1-(2,2-difluoroethyl)-1H-pyrazole-3-carbaldehyde
CID 60136487
1H-Pyrazole-3-carboxaldehyde, 1-(difluoromethyl)-
CID 71758119
6-methyl-4H,5H-pyrazolo(1,5-a)pyrazin-4-one
CID 126694545
(4-Methylpiperidin-1-yl)-(1-propylpyrazol-3-yl)methanone
CID 39891793
(1-Ethyl-3-pyrazolyl)piperidinomethanone
CID 25855597
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 4534181

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-difluorohexyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(5,5-difluorohexyl)pyrazole-3-carboxamide (CID 70864559) is 1-(5,5-difluorohexyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(5,5-difluorohexyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(5,5-difluorohexyl)pyrazole-3-carboxamide is CC(F)(F)CCCCn1ccc(C(N)=O)n1.
What is the InChIKey of 1-(5,5-difluorohexyl)pyrazole-3-carboxamide?
The InChIKey is IYRBQEKHBWCNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O/c1-10(11,12)5-2-3-6-15-7-4-8(14-15)9(13)16/h4,7H,2-3,5-6H2,1H3,(H2,13,16).
What are the key properties of 1-(5,5-difluorohexyl)pyrazole-3-carboxamide?
1-(5,5-difluorohexyl)pyrazole-3-carboxamide has a molecular weight of 231.25 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-difluorohexyl)pyrazole-3-carboxamide is sourced from PubChem (CID 70864559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).