1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine

C9H9F2N3 — CID 70214179

IUPAC1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
SMILESNc1ccn(C2=CC(F)CC(F)=C2)n1
InChIInChI=1S/C9H9F2N3/c10-6-3-7(11)5-8(4-6)14-2-1-9(12)13-14/h1-2,4-6H,3H2,(H2,12,13)
InChIKeyXWCRAFOAGXFYTQ-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.90
Rot. Bonds1

About 1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine

1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine (PubChem CID 70214179) has the molecular formula C9H9F2N3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine.

Molecular Properties

Compound Name1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
PubChem CID70214179
Molecular FormulaC9H9F2N3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
SMILESNc1ccn(C2=CC(F)CC(F)=C2)n1
InChIInChI=1S/C9H9F2N3/c10-6-3-7(11)5-8(4-6)14-2-1-9(12)13-14/h1-2,4-6H,3H2,(H2,12,13)
InChIKeyXWCRAFOAGXFYTQ-UHFFFAOYSA-N
XLogP1.90
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine?
The IUPAC name of 1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine (CID 70214179) is 1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine.
What is the SMILES notation for 1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine?
The canonical SMILES for 1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine is Nc1ccn(C2=CC(F)CC(F)=C2)n1.
What is the InChIKey of 1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine?
The InChIKey is XWCRAFOAGXFYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3/c10-6-3-7(11)5-8(4-6)14-2-1-9(12)13-14/h1-2,4-6H,3H2,(H2,12,13).
What are the key properties of 1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine?
1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine has a molecular weight of 197.19 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine is sourced from PubChem (CID 70214179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).