3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile

C13H14ClN5 — CID 63790044

IUPAC3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile
SMILESCc1cc(-n2nc(C(C)(C)C)c(C#N)c2Cl)ncn1
InChIInChI=1S/C13H14ClN5/c1-8-5-10(17-7-16-8)19-12(14)9(6-15)11(18-19)13(2,3)4/h5,7H,1-4H3
InChIKeyFSVOXWGUHZOQTG-UHFFFAOYSA-N
MW275.74 g/mol
LogP2.79
Rot. Bonds1

About 3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile

3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile (PubChem CID 63790044) has the molecular formula C13H14ClN5 and a molecular weight of 275.74 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile
PubChem CID63790044
Molecular FormulaC13H14ClN5
Molecular Weight275.74 g/mol
Exact Mass275.09
IUPAC Name3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile
SMILESCc1cc(-n2nc(C(C)(C)C)c(C#N)c2Cl)ncn1
InChIInChI=1S/C13H14ClN5/c1-8-5-10(17-7-16-8)19-12(14)9(6-15)11(18-19)13(2,3)4/h5,7H,1-4H3
InChIKeyFSVOXWGUHZOQTG-UHFFFAOYSA-N
XLogP2.79
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile?
The IUPAC name of 3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile (CID 63790044) is 3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile is Cc1cc(-n2nc(C(C)(C)C)c(C#N)c2Cl)ncn1.
What is the InChIKey of 3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile?
The InChIKey is FSVOXWGUHZOQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5/c1-8-5-10(17-7-16-8)19-12(14)9(6-15)11(18-19)13(2,3)4/h5,7H,1-4H3.
What are the key properties of 3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile?
3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile has a molecular weight of 275.74 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-1-(6-methylpyrimidin-4-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 63790044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).