5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine

C11H18F2N4 — CID 141363182

IUPAC5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine
SMILESNc1cnn(CC(F)F)c1N1CCCCCC1
InChIInChI=1S/C11H18F2N4/c12-10(13)8-17-11(9(14)7-15-17)16-5-3-1-2-4-6-16/h7,10H,1-6,8,14H2
InChIKeyNNHSLDJUUMRLHV-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.11
Rot. Bonds3

About 5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine

5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine (PubChem CID 141363182) has the molecular formula C11H18F2N4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine.

Molecular Properties

Compound Name5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine
PubChem CID141363182
Molecular FormulaC11H18F2N4
Molecular Weight244.29 g/mol
Exact Mass244.15
IUPAC Name5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine
SMILESNc1cnn(CC(F)F)c1N1CCCCCC1
InChIInChI=1S/C11H18F2N4/c12-10(13)8-17-11(9(14)7-15-17)16-5-3-1-2-4-6-16/h7,10H,1-6,8,14H2
InChIKeyNNHSLDJUUMRLHV-UHFFFAOYSA-N
XLogP2.11
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine?
The IUPAC name of 5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine (CID 141363182) is 5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine.
What is the SMILES notation for 5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine?
The canonical SMILES for 5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine is Nc1cnn(CC(F)F)c1N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine?
The InChIKey is NNHSLDJUUMRLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4/c12-10(13)8-17-11(9(14)7-15-17)16-5-3-1-2-4-6-16/h7,10H,1-6,8,14H2.
What are the key properties of 5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine?
5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine has a molecular weight of 244.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-1-(2,2-difluoroethyl)pyrazol-4-amine is sourced from PubChem (CID 141363182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).