2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile

C14H24N4 — CID 66402269

IUPAC2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile
SMILESCCC(C#N)n1nc(C)c(CNCC(C)C)c1C
InChIInChI=1S/C14H24N4/c1-6-13(7-15)18-12(5)14(11(4)17-18)9-16-8-10(2)3/h10,13,16H,6,8-9H2,1-5H3
InChIKeyXCHBKKYEYOSGCE-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.72
Rot. Bonds6

About 2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile

2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile (PubChem CID 66402269) has the molecular formula C14H24N4 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile
PubChem CID66402269
Molecular FormulaC14H24N4
Molecular Weight248.37 g/mol
Exact Mass248.20
IUPAC Name2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile
SMILESCCC(C#N)n1nc(C)c(CNCC(C)C)c1C
InChIInChI=1S/C14H24N4/c1-6-13(7-15)18-12(5)14(11(4)17-18)9-16-8-10(2)3/h10,13,16H,6,8-9H2,1-5H3
InChIKeyXCHBKKYEYOSGCE-UHFFFAOYSA-N
XLogP2.72
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile?
The IUPAC name of 2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile (CID 66402269) is 2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile?
The canonical SMILES for 2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile is CCC(C#N)n1nc(C)c(CNCC(C)C)c1C.
What is the InChIKey of 2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile?
The InChIKey is XCHBKKYEYOSGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4/c1-6-13(7-15)18-12(5)14(11(4)17-18)9-16-8-10(2)3/h10,13,16H,6,8-9H2,1-5H3.
What are the key properties of 2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile?
2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile has a molecular weight of 248.37 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 66402269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).