1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol

C11H18F2N4O — CID 86679970

IUPAC1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol
SMILESNc1cnn(CC(F)F)c1N1CCCC(O)CC1
InChIInChI=1S/C11H18F2N4O/c12-10(13)7-17-11(9(14)6-15-17)16-4-1-2-8(18)3-5-16/h6,8,10,18H,1-5,7,14H2
InChIKeyBCAMDCCDJOZMAV-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.08
Rot. Bonds3

About 1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol

1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol (PubChem CID 86679970) has the molecular formula C11H18F2N4O and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol.

Molecular Properties

Compound Name1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol
PubChem CID86679970
Molecular FormulaC11H18F2N4O
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol
SMILESNc1cnn(CC(F)F)c1N1CCCC(O)CC1
InChIInChI=1S/C11H18F2N4O/c12-10(13)7-17-11(9(14)6-15-17)16-4-1-2-8(18)3-5-16/h6,8,10,18H,1-5,7,14H2
InChIKeyBCAMDCCDJOZMAV-UHFFFAOYSA-N
XLogP1.08
TPSA67.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-Amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethanol
CID 70802058
1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-4-ol
CID 86679968
5-azido-1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-4-ol
CID 86680002
N-(1-(4-amino-1-methyl-1H-pyrazol-5-yl)-5-methoxyazepan-4-yl)-2,2,2-trifluoroacetamide
CID 86680102
N-(1-(4-amino-1-methyl-1H-pyrazol-5-yl)-5-hydroxyazepan-4-yl)-2,2,2-trifluoroacetamide
CID 86680117
N-(1-(4-amino-1-methyl-1H-pyrazol-5-yl)-5-ethoxyazepan-4-yl)-2,2,2-trifluoroacetamide
CID 86680126
(4R)-1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-amine
CID 89456595
1-[4-Amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine
CID 89456671
1-(4-Amino-1-cyclopropylpyrazol-5-yl)-6,6-difluoroazepan-4-amine
CID 89456702
N-(1-(4-amino-1-methyl-1H-pyrazol-5-yl)-5-hydroxy-4-methylazepan-4-yl)-2,2,2-trifluoroacetamide
CID 89456771
1-(4-Amino-1-methylpyrazol-5-yl)-6-fluoroazepan-4-ol
CID 89456778
1-(4-Amino-2-methylpyrazol-3-yl)-6,6-difluoroazepan-4-amine
CID 89456783

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol?
The IUPAC name of 1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol (CID 86679970) is 1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol.
What is the SMILES notation for 1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol?
The canonical SMILES for 1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol is Nc1cnn(CC(F)F)c1N1CCCC(O)CC1.
What is the InChIKey of 1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol?
The InChIKey is BCAMDCCDJOZMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4O/c12-10(13)7-17-11(9(14)6-15-17)16-4-1-2-8(18)3-5-16/h6,8,10,18H,1-5,7,14H2.
What are the key properties of 1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol?
1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol has a molecular weight of 260.29 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]azepan-4-ol is sourced from PubChem (CID 86679970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).