2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile

C14H15N3 — CID 82080830

IUPAC2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile
SMILESCCc1ccccc1-n1nc(CC#N)cc1C
InChIInChI=1S/C14H15N3/c1-3-12-6-4-5-7-14(12)17-11(2)10-13(16-17)8-9-15/h4-7,10H,3,8H2,1-2H3
InChIKeyPBKWCJLEGUJAHD-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.81
Rot. Bonds3

About 2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile

2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile (PubChem CID 82080830) has the molecular formula C14H15N3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile
PubChem CID82080830
Molecular FormulaC14H15N3
Molecular Weight225.29 g/mol
Exact Mass225.13
IUPAC Name2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile
SMILESCCc1ccccc1-n1nc(CC#N)cc1C
InChIInChI=1S/C14H15N3/c1-3-12-6-4-5-7-14(12)17-11(2)10-13(16-17)8-9-15/h4-7,10H,3,8H2,1-2H3
InChIKeyPBKWCJLEGUJAHD-UHFFFAOYSA-N
XLogP2.81
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile?
The IUPAC name of 2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile (CID 82080830) is 2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile is CCc1ccccc1-n1nc(CC#N)cc1C.
What is the InChIKey of 2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile?
The InChIKey is PBKWCJLEGUJAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3/c1-3-12-6-4-5-7-14(12)17-11(2)10-13(16-17)8-9-15/h4-7,10H,3,8H2,1-2H3.
What are the key properties of 2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile?
2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile has a molecular weight of 225.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile is sourced from PubChem (CID 82080830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).