2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile

C25H23N3O2 — CID 4235926

IUPAC2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
SMILESCOc1ccc(C2=NN(C(C#N)c3ccc(OC)cc3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C25H23N3O2/c1-29-21-12-8-18(9-13-21)23-16-24(19-6-4-3-5-7-19)28(27-23)25(17-26)20-10-14-22(30-2)15-11-20/h3-15,24-25H,16H2,1-2H3
InChIKeyPQOONWXYKHRVJH-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.12
Rot. Bonds6

About 2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile

2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile (PubChem CID 4235926) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
PubChem CID4235926
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
SMILESCOc1ccc(C2=NN(C(C#N)c3ccc(OC)cc3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C25H23N3O2/c1-29-21-12-8-18(9-13-21)23-16-24(19-6-4-3-5-7-19)28(27-23)25(17-26)20-10-14-22(30-2)15-11-20/h3-15,24-25H,16H2,1-2H3
InChIKeyPQOONWXYKHRVJH-UHFFFAOYSA-N
XLogP5.12
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile (CID 4235926) is 2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile is COc1ccc(C2=NN(C(C#N)c3ccc(OC)cc3)C(c3ccccc3)C2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The InChIKey is PQOONWXYKHRVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-29-21-12-8-18(9-13-21)23-16-24(19-6-4-3-5-7-19)28(27-23)25(17-26)20-10-14-22(30-2)15-11-20/h3-15,24-25H,16H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile has a molecular weight of 397.48 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile is sourced from PubChem (CID 4235926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).