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

C22H17N5O — CID 90030368

IUPAC5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]ncc1C#N
InChIInChI=1S/C22H17N5O/c1-14-2-5-17(8-20(14)21-18(10-24)11-25-26-21)22(28)27-12-19(13-27)16-6-3-15(9-23)4-7-16/h2-8,11,19H,12-13H2,1H3,(H,25,26)
InChIKeyLJNBGVIIQKMMJC-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.37
Rot. Bonds3

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

5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-pyrazole-4-carbonitrile (PubChem CID 90030368) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-pyrazole-4-carbonitrile
PubChem CID90030368
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]ncc1C#N
InChIInChI=1S/C22H17N5O/c1-14-2-5-17(8-20(14)21-18(10-24)11-25-26-21)22(28)27-12-19(13-27)16-6-3-15(9-23)4-7-16/h2-8,11,19H,12-13H2,1H3,(H,25,26)
InChIKeyLJNBGVIIQKMMJC-UHFFFAOYSA-N
XLogP3.37
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-pyrazole-4-carbonitrile (CID 90030368) is 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-pyrazole-4-carbonitrile is Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]ncc1C#N.
What is the InChIKey of 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is LJNBGVIIQKMMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c1-14-2-5-17(8-20(14)21-18(10-24)11-25-26-21)22(28)27-12-19(13-27)16-6-3-15(9-23)4-7-16/h2-8,11,19H,12-13H2,1H3,(H,25,26).
What are the key properties of 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-pyrazole-4-carbonitrile?
5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 367.41 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 90030368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).