1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine

C13H16ClN3 — CID 43381448

IUPAC1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine
SMILESCC(C)(C)n1nc(-c2cccc(Cl)c2)cc1N
InChIInChI=1S/C13H16ClN3/c1-13(2,3)17-12(15)8-11(16-17)9-5-4-6-10(14)7-9/h4-8H,15H2,1-3H3
InChIKeyIBXSIMLOAKJSKD-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.54
Rot. Bonds1

About 1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine

1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine (PubChem CID 43381448) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine
PubChem CID43381448
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine
SMILESCC(C)(C)n1nc(-c2cccc(Cl)c2)cc1N
InChIInChI=1S/C13H16ClN3/c1-13(2,3)17-12(15)8-11(16-17)9-5-4-6-10(14)7-9/h4-8H,15H2,1-3H3
InChIKeyIBXSIMLOAKJSKD-UHFFFAOYSA-N
XLogP3.54
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine?
The IUPAC name of 1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine (CID 43381448) is 1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine.
What is the SMILES notation for 1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine?
The canonical SMILES for 1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine is CC(C)(C)n1nc(-c2cccc(Cl)c2)cc1N.
What is the InChIKey of 1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine?
The InChIKey is IBXSIMLOAKJSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-13(2,3)17-12(15)8-11(16-17)9-5-4-6-10(14)7-9/h4-8H,15H2,1-3H3.
What are the key properties of 1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine?
1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine has a molecular weight of 249.75 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine is sourced from PubChem (CID 43381448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).