2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile

C18H14BrN3O — CID 1214732

IUPAC2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile
SMILESCOc1ccc(-n2nc(-c3ccc(Br)cc3)cc2CC#N)cc1
InChIInChI=1S/C18H14BrN3O/c1-23-17-8-6-15(7-9-17)22-16(10-11-20)12-18(21-22)13-2-4-14(19)5-3-13/h2-9,12H,10H2,1H3
InChIKeySUSDGWTWUJAYDK-UHFFFAOYSA-N
MW368.23 g/mol
LogP4.38
Rot. Bonds4

About 2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile

2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile (PubChem CID 1214732) has the molecular formula C18H14BrN3O and a molecular weight of 368.23 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile
PubChem CID1214732
Molecular FormulaC18H14BrN3O
Molecular Weight368.23 g/mol
Exact Mass367.03
IUPAC Name2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile
SMILESCOc1ccc(-n2nc(-c3ccc(Br)cc3)cc2CC#N)cc1
InChIInChI=1S/C18H14BrN3O/c1-23-17-8-6-15(7-9-17)22-16(10-11-20)12-18(21-22)13-2-4-14(19)5-3-13/h2-9,12H,10H2,1H3
InChIKeySUSDGWTWUJAYDK-UHFFFAOYSA-N
XLogP4.38
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile (CID 1214732) is 2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile is COc1ccc(-n2nc(-c3ccc(Br)cc3)cc2CC#N)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile?
The InChIKey is SUSDGWTWUJAYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O/c1-23-17-8-6-15(7-9-17)22-16(10-11-20)12-18(21-22)13-2-4-14(19)5-3-13/h2-9,12H,10H2,1H3.
What are the key properties of 2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile?
2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile has a molecular weight of 368.23 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile is sourced from PubChem (CID 1214732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).