2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile

C12H10BrN3 — CID 116817814

IUPAC2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile
SMILESCc1nn(-c2ccccc2Br)cc1CC#N
InChIInChI=1S/C12H10BrN3/c1-9-10(6-7-14)8-16(15-9)12-5-3-2-4-11(12)13/h2-5,8H,6H2,1H3
InChIKeyCYESIQPPPXRSIE-UHFFFAOYSA-N
MW276.14 g/mol
LogP3.01
Rot. Bonds2

About 2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile

2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile (PubChem CID 116817814) has the molecular formula C12H10BrN3 and a molecular weight of 276.14 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile
PubChem CID116817814
Molecular FormulaC12H10BrN3
Molecular Weight276.14 g/mol
Exact Mass275.01
IUPAC Name2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile
SMILESCc1nn(-c2ccccc2Br)cc1CC#N
InChIInChI=1S/C12H10BrN3/c1-9-10(6-7-14)8-16(15-9)12-5-3-2-4-11(12)13/h2-5,8H,6H2,1H3
InChIKeyCYESIQPPPXRSIE-UHFFFAOYSA-N
XLogP3.01
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile (CID 116817814) is 2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile is Cc1nn(-c2ccccc2Br)cc1CC#N.
What is the InChIKey of 2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile?
The InChIKey is CYESIQPPPXRSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3/c1-9-10(6-7-14)8-16(15-9)12-5-3-2-4-11(12)13/h2-5,8H,6H2,1H3.
What are the key properties of 2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile?
2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile has a molecular weight of 276.14 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)-3-methylpyrazol-4-yl]acetonitrile is sourced from PubChem (CID 116817814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).