3-fluoroaniline;4-iminopyrazole-3,5-diamine

C9H11FN6 — CID 162739676

IUPAC3-fluoroaniline;4-iminopyrazole-3,5-diamine
SMILESNc1cccc(F)c1.[H]N=C1C(N)=NN=C1N
InChIInChI=1S/C6H6FN.C3H5N5/c7-5-2-1-3-6(8)4-5;4-1-2(5)7-8-3(1)6/h1-4H,8H2;(H5,4,5,6,7,8)
InChIKeyUTJUMSWRXKJGJO-UHFFFAOYSA-N
MW222.23 g/mol
LogP0.06
Rot. Bonds

About 3-fluoroaniline;4-iminopyrazole-3,5-diamine

3-fluoroaniline;4-iminopyrazole-3,5-diamine (PubChem CID 162739676) has the molecular formula C9H11FN6 and a molecular weight of 222.23 g/mol. Its IUPAC name is 3-fluoroaniline;4-iminopyrazole-3,5-diamine.

Molecular Properties

Compound Name3-fluoroaniline;4-iminopyrazole-3,5-diamine
PubChem CID162739676
Molecular FormulaC9H11FN6
Molecular Weight222.23 g/mol
Exact Mass222.10
IUPAC Name3-fluoroaniline;4-iminopyrazole-3,5-diamine
SMILESNc1cccc(F)c1.[H]N=C1C(N)=NN=C1N
InChIInChI=1S/C6H6FN.C3H5N5/c7-5-2-1-3-6(8)4-5;4-1-2(5)7-8-3(1)6/h1-4H,8H2;(H5,4,5,6,7,8)
InChIKeyUTJUMSWRXKJGJO-UHFFFAOYSA-N
XLogP0.06
TPSA126.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-fluoroaniline;4-iminopyrazole-3,5-diamine?
The IUPAC name of 3-fluoroaniline;4-iminopyrazole-3,5-diamine (CID 162739676) is 3-fluoroaniline;4-iminopyrazole-3,5-diamine.
What is the SMILES notation for 3-fluoroaniline;4-iminopyrazole-3,5-diamine?
The canonical SMILES for 3-fluoroaniline;4-iminopyrazole-3,5-diamine is Nc1cccc(F)c1.[H]N=C1C(N)=NN=C1N.
What is the InChIKey of 3-fluoroaniline;4-iminopyrazole-3,5-diamine?
The InChIKey is UTJUMSWRXKJGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN.C3H5N5/c7-5-2-1-3-6(8)4-5;4-1-2(5)7-8-3(1)6/h1-4H,8H2;(H5,4,5,6,7,8).
What are the key properties of 3-fluoroaniline;4-iminopyrazole-3,5-diamine?
3-fluoroaniline;4-iminopyrazole-3,5-diamine has a molecular weight of 222.23 g/mol, XLogP of 0.06, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroaniline;4-iminopyrazole-3,5-diamine is sourced from PubChem (CID 162739676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).