3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile

C12H14N4S — CID 71201738

IUPAC3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile
SMILESCCCCc1nn(-c2nccs2)c(C)c1C#N
InChIInChI=1S/C12H14N4S/c1-3-4-5-11-10(8-13)9(2)16(15-11)12-14-6-7-17-12/h6-7H,3-5H2,1-2H3
InChIKeyXALIETDASUKJIS-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.85
Rot. Bonds4

About 3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile

3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile (PubChem CID 71201738) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile
PubChem CID71201738
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile
SMILESCCCCc1nn(-c2nccs2)c(C)c1C#N
InChIInChI=1S/C12H14N4S/c1-3-4-5-11-10(8-13)9(2)16(15-11)12-14-6-7-17-12/h6-7H,3-5H2,1-2H3
InChIKeyXALIETDASUKJIS-UHFFFAOYSA-N
XLogP2.85
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile (CID 71201738) is 3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile is CCCCc1nn(-c2nccs2)c(C)c1C#N.
What is the InChIKey of 3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile?
The InChIKey is XALIETDASUKJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-3-4-5-11-10(8-13)9(2)16(15-11)12-14-6-7-17-12/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile?
3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile has a molecular weight of 246.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 71201738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).