3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile

C29H29N3 — CID 134308751

IUPAC3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile
SMILESCc1cccc(-c2cc(C(C)C)c(-c3cnn(-c4cccc(C#N)c4)c3)c(C(C)C)c2)c1
InChIInChI=1S/C29H29N3/c1-19(2)27-14-24(23-10-6-8-21(5)12-23)15-28(20(3)4)29(27)25-17-31-32(18-25)26-11-7-9-22(13-26)16-30/h6-15,17-20H,1-5H3
InChIKeyOAOJWAVQMYLWIY-UHFFFAOYSA-N
MW419.57 g/mol
LogP7.63
Rot. Bonds5

About 3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile

3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile (PubChem CID 134308751) has the molecular formula C29H29N3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile
PubChem CID134308751
Molecular FormulaC29H29N3
Molecular Weight419.57 g/mol
Exact Mass419.24
IUPAC Name3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile
SMILESCc1cccc(-c2cc(C(C)C)c(-c3cnn(-c4cccc(C#N)c4)c3)c(C(C)C)c2)c1
InChIInChI=1S/C29H29N3/c1-19(2)27-14-24(23-10-6-8-21(5)12-23)15-28(20(3)4)29(27)25-17-31-32(18-25)26-11-7-9-22(13-26)16-30/h6-15,17-20H,1-5H3
InChIKeyOAOJWAVQMYLWIY-UHFFFAOYSA-N
XLogP7.63
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2,6-di(propan-2-yl)phenyl]-1-phenylpyrazole
CID 134308768
1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole
CID 135344077
3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile
CID 61272507
1-(4-ethoxyphenyl)-4-(3-methylphenyl)pyrazole
CID 107958440
3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile
CID 122190595
1-(3-cyanophenyl)pyrazole-4-carboxylic acid
CID 43542927
3-chloro-5-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenol
CID 138629061
3-(3-methyl-4-propan-2-ylphenyl)benzonitrile
CID 156559237
2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111541
3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzonitrile
CID 169301226
CID 175329232
CID 175329232
2-(3-methylphenyl)pyridine-4-carbonitrile
CID 102306874

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile (CID 134308751) is 3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile is Cc1cccc(-c2cc(C(C)C)c(-c3cnn(-c4cccc(C#N)c4)c3)c(C(C)C)c2)c1.
What is the InChIKey of 3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile?
The InChIKey is OAOJWAVQMYLWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3/c1-19(2)27-14-24(23-10-6-8-21(5)12-23)15-28(20(3)4)29(27)25-17-31-32(18-25)26-11-7-9-22(13-26)16-30/h6-15,17-20H,1-5H3.
What are the key properties of 3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile?
3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile has a molecular weight of 419.57 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 134308751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).