1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine

C12H17N3S — CID 83217737

IUPAC1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine
SMILESCCC(C)n1cc(N)c(-c2sccc2C)n1
InChIInChI=1S/C12H17N3S/c1-4-9(3)15-7-10(13)11(14-15)12-8(2)5-6-16-12/h5-7,9H,4,13H2,1-3H3
InChIKeyCMSMLJRIPDMZHR-UHFFFAOYSA-N
MW235.36 g/mol
LogP3.47
Rot. Bonds3

About 1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine

1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine (PubChem CID 83217737) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine
PubChem CID83217737
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine
SMILESCCC(C)n1cc(N)c(-c2sccc2C)n1
InChIInChI=1S/C12H17N3S/c1-4-9(3)15-7-10(13)11(14-15)12-8(2)5-6-16-12/h5-7,9H,4,13H2,1-3H3
InChIKeyCMSMLJRIPDMZHR-UHFFFAOYSA-N
XLogP3.47
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine?
The IUPAC name of 1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine (CID 83217737) is 1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine.
What is the SMILES notation for 1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine?
The canonical SMILES for 1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine is CCC(C)n1cc(N)c(-c2sccc2C)n1.
What is the InChIKey of 1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine?
The InChIKey is CMSMLJRIPDMZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-4-9(3)15-7-10(13)11(14-15)12-8(2)5-6-16-12/h5-7,9H,4,13H2,1-3H3.
What are the key properties of 1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine?
1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine has a molecular weight of 235.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3-methylthiophen-2-yl)pyrazol-4-amine is sourced from PubChem (CID 83217737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).