2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile

C30H24N4O2 — CID 45482636

IUPAC2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(Oc5ccccc5)cc4)c3)cnn2CC#N)c1
InChIInChI=1S/C30H24N4O2/c1-21-16-24(18-27(17-21)35-2)30-28(20-33-34(30)15-13-31)23-12-14-32-29(19-23)22-8-10-26(11-9-22)36-25-6-4-3-5-7-25/h3-12,14,16-20H,15H2,1-2H3
InChIKeyFBFWOYFROHDYNA-UHFFFAOYSA-N
MW472.55 g/mol
LogP6.91
Rot. Bonds7

About 2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile

2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile (PubChem CID 45482636) has the molecular formula C30H24N4O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile
PubChem CID45482636
Molecular FormulaC30H24N4O2
Molecular Weight472.55 g/mol
Exact Mass472.19
IUPAC Name2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(Oc5ccccc5)cc4)c3)cnn2CC#N)c1
InChIInChI=1S/C30H24N4O2/c1-21-16-24(18-27(17-21)35-2)30-28(20-33-34(30)15-13-31)23-12-14-32-29(19-23)22-8-10-26(11-9-22)36-25-6-4-3-5-7-25/h3-12,14,16-20H,15H2,1-2H3
InChIKeyFBFWOYFROHDYNA-UHFFFAOYSA-N
XLogP6.91
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile (CID 45482636) is 2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile is COc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(Oc5ccccc5)cc4)c3)cnn2CC#N)c1.
What is the InChIKey of 2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile?
The InChIKey is FBFWOYFROHDYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O2/c1-21-16-24(18-27(17-21)35-2)30-28(20-33-34(30)15-13-31)23-12-14-32-29(19-23)22-8-10-26(11-9-22)36-25-6-4-3-5-7-25/h3-12,14,16-20H,15H2,1-2H3.
What are the key properties of 2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile?
2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile has a molecular weight of 472.55 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxy-5-methylphenyl)-4-[2-(4-phenoxyphenyl)-4-pyridinyl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 45482636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).