1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile

C12H14ClN5 — CID 165484476

IUPAC1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile
SMILESCn1nccc1-c1nn(C(C)(C)C)c(Cl)c1C#N
InChIInChI=1S/C12H14ClN5/c1-12(2,3)18-11(13)8(7-14)10(16-18)9-5-6-15-17(9)4/h5-6H,1-4H3
InChIKeySRCXFOUBIPMBNM-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.56
Rot. Bonds1

About 1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile

1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile (PubChem CID 165484476) has the molecular formula C12H14ClN5 and a molecular weight of 263.73 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile
PubChem CID165484476
Molecular FormulaC12H14ClN5
Molecular Weight263.73 g/mol
Exact Mass263.09
IUPAC Name1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile
SMILESCn1nccc1-c1nn(C(C)(C)C)c(Cl)c1C#N
InChIInChI=1S/C12H14ClN5/c1-12(2,3)18-11(13)8(7-14)10(16-18)9-5-6-15-17(9)4/h5-6H,1-4H3
InChIKeySRCXFOUBIPMBNM-UHFFFAOYSA-N
XLogP2.56
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile?
The IUPAC name of 1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile (CID 165484476) is 1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile is Cn1nccc1-c1nn(C(C)(C)C)c(Cl)c1C#N.
What is the InChIKey of 1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile?
The InChIKey is SRCXFOUBIPMBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5/c1-12(2,3)18-11(13)8(7-14)10(16-18)9-5-6-15-17(9)4/h5-6H,1-4H3.
What are the key properties of 1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile?
1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile has a molecular weight of 263.73 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-3-(2-methylpyrazol-3-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 165484476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).