4-chloropyrazole-1,3-diamine

C3H5ClN4 — CID 69177040

IUPAC4-chloropyrazole-1,3-diamine
SMILESNc1nn(N)cc1Cl
InChIInChI=1S/C3H5ClN4/c4-2-1-8(6)7-3(2)5/h1H,6H2,(H2,5,7)
InChIKeyBTGFQKDMLWJHIG-UHFFFAOYSA-N
MW132.55 g/mol
LogP-0.17
Rot. Bonds

About 4-chloropyrazole-1,3-diamine

4-chloropyrazole-1,3-diamine (PubChem CID 69177040) has the molecular formula C3H5ClN4 and a molecular weight of 132.55 g/mol. Its IUPAC name is 4-chloropyrazole-1,3-diamine.

Molecular Properties

Compound Name4-chloropyrazole-1,3-diamine
PubChem CID69177040
Molecular FormulaC3H5ClN4
Molecular Weight132.55 g/mol
Exact Mass132.02
IUPAC Name4-chloropyrazole-1,3-diamine
SMILESNc1nn(N)cc1Cl
InChIInChI=1S/C3H5ClN4/c4-2-1-8(6)7-3(2)5/h1H,6H2,(H2,5,7)
InChIKeyBTGFQKDMLWJHIG-UHFFFAOYSA-N
XLogP-0.17
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.55
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloropyrazole-1,3-diamine?
The IUPAC name of 4-chloropyrazole-1,3-diamine (CID 69177040) is 4-chloropyrazole-1,3-diamine.
What is the SMILES notation for 4-chloropyrazole-1,3-diamine?
The canonical SMILES for 4-chloropyrazole-1,3-diamine is Nc1nn(N)cc1Cl.
What is the InChIKey of 4-chloropyrazole-1,3-diamine?
The InChIKey is BTGFQKDMLWJHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClN4/c4-2-1-8(6)7-3(2)5/h1H,6H2,(H2,5,7).
What are the key properties of 4-chloropyrazole-1,3-diamine?
4-chloropyrazole-1,3-diamine has a molecular weight of 132.55 g/mol, XLogP of -0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropyrazole-1,3-diamine is sourced from PubChem (CID 69177040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).