4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile

C21H17ClN4O — CID 90033126

IUPAC4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]ncc1Cl
InChIInChI=1S/C21H17ClN4O/c1-13-2-5-16(8-18(13)20-19(22)10-24-25-20)21(27)26-11-17(12-26)15-6-3-14(9-23)4-7-15/h2-8,10,17H,11-12H2,1H3,(H,24,25)
InChIKeyCKKPBGQDGVMMJC-UHFFFAOYSA-N
MW376.85 g/mol
LogP4.15
Rot. Bonds3

About 4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile

4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile (PubChem CID 90033126) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is 4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
PubChem CID90033126
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]ncc1Cl
InChIInChI=1S/C21H17ClN4O/c1-13-2-5-16(8-18(13)20-19(22)10-24-25-20)21(27)26-11-17(12-26)15-6-3-14(9-23)4-7-15/h2-8,10,17H,11-12H2,1H3,(H,24,25)
InChIKeyCKKPBGQDGVMMJC-UHFFFAOYSA-N
XLogP4.15
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 123181894
5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-(4-methoxyoxan-4-yl)-1H-imidazole-4-carbonitrile
CID 90033460
4-[1-[5-(4-chloro-1H-pyrazol-5-yl)-2,4-dimethylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
CID 90066721
4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 118171141
4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90030114
4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 176753146
4-[1-[3-[3-(2-hydroxyethoxy)-4-methyl-1H-pyrazol-5-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 122677163
4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615
4-[1-[4-chloro-3-(2,5-dimethyl-1H-imidazol-4-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 90030314
5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile
CID 90033569
[3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone
CID 135368754

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile (CID 90033126) is 4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile is Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]ncc1Cl.
What is the InChIKey of 4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is CKKPBGQDGVMMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-13-2-5-16(8-18(13)20-19(22)10-24-25-20)21(27)26-11-17(12-26)15-6-3-14(9-23)4-7-15/h2-8,10,17H,11-12H2,1H3,(H,24,25).
What are the key properties of 4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 376.85 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 90033126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).