1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile

C11H8ClN3 — CID 72545059

IUPAC1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(-c2cccc(Cl)c2)cc1C#N
InChIInChI=1S/C11H8ClN3/c1-8-9(6-13)7-15(14-8)11-4-2-3-10(12)5-11/h2-5,7H,1H3
InChIKeyXXKCXCMXIDUNCT-UHFFFAOYSA-N
MW217.66 g/mol
LogP2.71
Rot. Bonds1

About 1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile

1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile (PubChem CID 72545059) has the molecular formula C11H8ClN3 and a molecular weight of 217.66 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile
PubChem CID72545059
Molecular FormulaC11H8ClN3
Molecular Weight217.66 g/mol
Exact Mass217.04
IUPAC Name1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(-c2cccc(Cl)c2)cc1C#N
InChIInChI=1S/C11H8ClN3/c1-8-9(6-13)7-15(14-8)11-4-2-3-10(12)5-11/h2-5,7H,1H3
InChIKeyXXKCXCMXIDUNCT-UHFFFAOYSA-N
XLogP2.71
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile?
The IUPAC name of 1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile (CID 72545059) is 1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile?
The canonical SMILES for 1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile is Cc1nn(-c2cccc(Cl)c2)cc1C#N.
What is the InChIKey of 1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile?
The InChIKey is XXKCXCMXIDUNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3/c1-8-9(6-13)7-15(14-8)11-4-2-3-10(12)5-11/h2-5,7H,1H3.
What are the key properties of 1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile?
1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile has a molecular weight of 217.66 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 72545059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).