4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile

C26H26N4O — CID 90033417

IUPAC4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C2CC2)c(-c2n[nH]c(C)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C26H26N4O/c1-15-10-23(20-8-9-20)24(25-16(2)17(3)28-29-25)11-22(15)26(31)30-13-21(14-30)19-6-4-18(12-27)5-7-19/h4-7,10-11,20-21H,8-9,13-14H2,1-3H3,(H,28,29)
InChIKeyORVCFYAIPPQRME-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.99
Rot. Bonds4

About 4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile

4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile (PubChem CID 90033417) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile
PubChem CID90033417
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile
SMILESCc1cc(C2CC2)c(-c2n[nH]c(C)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1
InChIInChI=1S/C26H26N4O/c1-15-10-23(20-8-9-20)24(25-16(2)17(3)28-29-25)11-22(15)26(31)30-13-21(14-30)19-6-4-18(12-27)5-7-19/h4-7,10-11,20-21H,8-9,13-14H2,1-3H3,(H,28,29)
InChIKeyORVCFYAIPPQRME-UHFFFAOYSA-N
XLogP4.99
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen
CID 176574142
4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 90066823
5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile
CID 90033569
4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane
CID 144872548
4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 86672547
4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile
CID 118260357
4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile
CID 178075942
4-[1-[4-cyclobutyl-5-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
CID 90030228
4-[1-[4-(3-aminocyclobutyl)-2-methyl-5-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 155312943
4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90033126
4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 138717786

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile (CID 90033417) is 4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile is Cc1cc(C2CC2)c(-c2n[nH]c(C)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is ORVCFYAIPPQRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-15-10-23(20-8-9-20)24(25-16(2)17(3)28-29-25)11-22(15)26(31)30-13-21(14-30)19-6-4-18(12-27)5-7-19/h4-7,10-11,20-21H,8-9,13-14H2,1-3H3,(H,28,29).
What are the key properties of 4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile?
4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 410.52 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 90033417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).