5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile

C12H12ClN5 — CID 79822246

IUPAC5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile
SMILESCCc1nn(-c2cc(C)nc(C)n2)c(Cl)c1C#N
InChIInChI=1S/C12H12ClN5/c1-4-10-9(6-14)12(13)18(17-10)11-5-7(2)15-8(3)16-11/h5H,4H2,1-3H3
InChIKeyRKMPLQKSNRFOER-UHFFFAOYSA-N
MW261.72 g/mol
LogP2.37
Rot. Bonds2

About 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile

5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile (PubChem CID 79822246) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile
PubChem CID79822246
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC Name5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile
SMILESCCc1nn(-c2cc(C)nc(C)n2)c(Cl)c1C#N
InChIInChI=1S/C12H12ClN5/c1-4-10-9(6-14)12(13)18(17-10)11-5-7(2)15-8(3)16-11/h5H,4H2,1-3H3
InChIKeyRKMPLQKSNRFOER-UHFFFAOYSA-N
XLogP2.37
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-chloro-4-(chloromethyl)-3-ethylpyrazol-1-yl]-2,6-dimethylpyrimidine
CID 79823008
[5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazol-4-yl]methanol
CID 79823450
5-amino-1-(2,6-dimethylpyrimidin-4-yl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile
CID 102796779
5-chloro-1-(4-ethoxyphenyl)-3-ethylpyrazole-4-carbonitrile
CID 107958515
2-[1-(2,6-dimethylpyrimidin-4-yl)-3,5-diethylpyrazol-4-yl]acetic acid
CID 79826609
5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile
CID 63790400
5-amino-1-(2,6-dimethylpyrimidin-4-yl)pyrazole-4-carbonitrile
CID 79822220
5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-methylpyrazole-4-sulfonyl chloride
CID 82919032
5-chloro-3-ethyl-1-(2-nitrophenyl)pyrazole-4-carbonitrile
CID 63790371
5-chloro-3-ethyl-1-pentan-3-ylpyrazole-4-carbonitrile
CID 63790395
3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 79822674
4-[5-chloro-3-(difluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine
CID 79823295

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile (CID 79822246) is 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile is CCc1nn(-c2cc(C)nc(C)n2)c(Cl)c1C#N.
What is the InChIKey of 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile?
The InChIKey is RKMPLQKSNRFOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5/c1-4-10-9(6-14)12(13)18(17-10)11-5-7(2)15-8(3)16-11/h5H,4H2,1-3H3.
What are the key properties of 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile?
5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile has a molecular weight of 261.72 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-ethylpyrazole-4-carbonitrile is sourced from PubChem (CID 79822246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).