4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine

C10H8ClN3O2 — CID 117347951

IUPAC4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1cc(Cl)cc2c1OCO2
InChIInChI=1S/C10H8ClN3O2/c11-5-1-6(7-3-13-14-10(7)12)9-8(2-5)15-4-16-9/h1-3H,4H2,(H3,12,13,14)
InChIKeyQTRNTJRQCIBKPM-UHFFFAOYSA-N
MW237.65 g/mol
LogP2.04
Rot. Bonds1

About 4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine

4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine (PubChem CID 117347951) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine
PubChem CID117347951
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1cc(Cl)cc2c1OCO2
InChIInChI=1S/C10H8ClN3O2/c11-5-1-6(7-3-13-14-10(7)12)9-8(2-5)15-4-16-9/h1-3H,4H2,(H3,12,13,14)
InChIKeyQTRNTJRQCIBKPM-UHFFFAOYSA-N
XLogP2.04
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine?
The IUPAC name of 4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine (CID 117347951) is 4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine.
What is the SMILES notation for 4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine?
The canonical SMILES for 4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine is Nc1[nH]ncc1-c1cc(Cl)cc2c1OCO2.
What is the InChIKey of 4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine?
The InChIKey is QTRNTJRQCIBKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c11-5-1-6(7-3-13-14-10(7)12)9-8(2-5)15-4-16-9/h1-3H,4H2,(H3,12,13,14).
What are the key properties of 4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine?
4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine has a molecular weight of 237.65 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine is sourced from PubChem (CID 117347951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).