4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile

C21H21N3 — CID 91315428

IUPAC4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile
SMILESCc1c(Cc2ccccc2)c(-c2ccc(C#N)cc2)nn1C(C)C
InChIInChI=1S/C21H21N3/c1-15(2)24-16(3)20(13-17-7-5-4-6-8-17)21(23-24)19-11-9-18(14-22)10-12-19/h4-12,15H,13H2,1-3H3
InChIKeyUCHMVDPMIKRGDI-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.90
Rot. Bonds4

About 4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile

4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile (PubChem CID 91315428) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile
PubChem CID91315428
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile
SMILESCc1c(Cc2ccccc2)c(-c2ccc(C#N)cc2)nn1C(C)C
InChIInChI=1S/C21H21N3/c1-15(2)24-16(3)20(13-17-7-5-4-6-8-17)21(23-24)19-11-9-18(14-22)10-12-19/h4-12,15H,13H2,1-3H3
InChIKeyUCHMVDPMIKRGDI-UHFFFAOYSA-N
XLogP4.90
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile?
The IUPAC name of 4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile (CID 91315428) is 4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile.
What is the SMILES notation for 4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile?
The canonical SMILES for 4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile is Cc1c(Cc2ccccc2)c(-c2ccc(C#N)cc2)nn1C(C)C.
What is the InChIKey of 4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile?
The InChIKey is UCHMVDPMIKRGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-15(2)24-16(3)20(13-17-7-5-4-6-8-17)21(23-24)19-11-9-18(14-22)10-12-19/h4-12,15H,13H2,1-3H3.
What are the key properties of 4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile?
4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile has a molecular weight of 315.42 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-5-methyl-1-propan-2-ylpyrazol-3-yl)benzonitrile is sourced from PubChem (CID 91315428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).