3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile

C23H19N5O — CID 90029578

IUPAC3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1n[nH]c(C)c1C#N
InChIInChI=1S/C23H19N5O/c1-14-3-6-18(9-20(14)22-21(11-25)15(2)26-27-22)23(29)28-12-19(13-28)17-7-4-16(10-24)5-8-17/h3-9,19H,12-13H2,1-2H3,(H,26,27)
InChIKeyPJEJYQXOXPZDDH-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.68
Rot. Bonds3

About 3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile

3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile (PubChem CID 90029578) has the molecular formula C23H19N5O and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile
PubChem CID90029578
Molecular FormulaC23H19N5O
Molecular Weight381.44 g/mol
Exact Mass381.16
IUPAC Name3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1n[nH]c(C)c1C#N
InChIInChI=1S/C23H19N5O/c1-14-3-6-18(9-20(14)22-21(11-25)15(2)26-27-22)23(29)28-12-19(13-28)17-7-4-16(10-24)5-8-17/h3-9,19H,12-13H2,1-2H3,(H,26,27)
InChIKeyPJEJYQXOXPZDDH-UHFFFAOYSA-N
XLogP3.68
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile (CID 90029578) is 3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile is Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1n[nH]c(C)c1C#N.
What is the InChIKey of 3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile?
The InChIKey is PJEJYQXOXPZDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O/c1-14-3-6-18(9-20(14)22-21(11-25)15(2)26-27-22)23(29)28-12-19(13-28)17-7-4-16(10-24)5-8-17/h3-9,19H,12-13H2,1-2H3,(H,26,27).
What are the key properties of 3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile?
3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile has a molecular weight of 381.44 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-5-methyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 90029578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).