5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile

C11H8ClN3 — CID 2748811

IUPAC5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1C#N
InChIInChI=1S/C11H8ClN3/c1-8-10(7-13)11(12)15(14-8)9-5-3-2-4-6-9/h2-6H,1H3
InChIKeyMWXQWRGAGVHIDR-UHFFFAOYSA-N
MW217.66 g/mol
LogP2.71
Rot. Bonds1

About 5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile

5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 2748811) has the molecular formula C11H8ClN3 and a molecular weight of 217.66 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile
PubChem CID2748811
Molecular FormulaC11H8ClN3
Molecular Weight217.66 g/mol
Exact Mass217.04
IUPAC Name5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1C#N
InChIInChI=1S/C11H8ClN3/c1-8-10(7-13)11(12)15(14-8)9-5-3-2-4-6-9/h2-6H,1H3
InChIKeyMWXQWRGAGVHIDR-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 5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile (CID 2748811) is 5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(Cl)c1C#N.
What is the InChIKey of 5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is MWXQWRGAGVHIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3/c1-8-10(7-13)11(12)15(14-8)9-5-3-2-4-6-9/h2-6H,1H3.
What are the key properties of 5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile?
5-chloro-3-methyl-1-phenylpyrazole-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 5-chloro-3-methyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 2748811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).