3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile

C9H14N4 — CID 10487563

IUPAC3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile
SMILESCC(C)CCn1cc(C#N)c(N)n1
InChIInChI=1S/C9H14N4/c1-7(2)3-4-13-6-8(5-10)9(11)12-13/h6-7H,3-4H2,1-2H3,(H2,11,12)
InChIKeySHEFMZBUSRYFBH-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.38
Rot. Bonds3

About 3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile

3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile (PubChem CID 10487563) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile
PubChem CID10487563
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile
SMILESCC(C)CCn1cc(C#N)c(N)n1
InChIInChI=1S/C9H14N4/c1-7(2)3-4-13-6-8(5-10)9(11)12-13/h6-7H,3-4H2,1-2H3,(H2,11,12)
InChIKeySHEFMZBUSRYFBH-UHFFFAOYSA-N
XLogP1.38
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile (CID 10487563) is 3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile is CC(C)CCn1cc(C#N)c(N)n1.
What is the InChIKey of 3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile?
The InChIKey is SHEFMZBUSRYFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-7(2)3-4-13-6-8(5-10)9(11)12-13/h6-7H,3-4H2,1-2H3,(H2,11,12).
What are the key properties of 3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile?
3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile has a molecular weight of 178.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-methylbutyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 10487563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).