[3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone

C23H23ClN4O3 — CID 135368754

IUPAC[3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC(c3ccc([N+](=O)[O-])cc3)C2)cc1-c1nc(C(C)C)[nH]c1Cl
InChIInChI=1S/C23H23ClN4O3/c1-13(2)22-25-20(21(24)26-22)19-10-16(5-4-14(19)3)23(29)27-11-17(12-27)15-6-8-18(9-7-15)28(30)31/h4-10,13,17H,11-12H2,1-3H3,(H,25,26)
InChIKeyIQLFYVXXRWYTEB-UHFFFAOYSA-N
MW438.92 g/mol
LogP5.31
Rot. Bonds5

About [3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone

[3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone (PubChem CID 135368754) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is [3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone
PubChem CID135368754
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name[3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC(c3ccc([N+](=O)[O-])cc3)C2)cc1-c1nc(C(C)C)[nH]c1Cl
InChIInChI=1S/C23H23ClN4O3/c1-13(2)22-25-20(21(24)26-22)19-10-16(5-4-14(19)3)23(29)27-11-17(12-27)15-6-8-18(9-7-15)28(30)31/h4-10,13,17H,11-12H2,1-3H3,(H,25,26)
InChIKeyIQLFYVXXRWYTEB-UHFFFAOYSA-N
XLogP5.31
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.92
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 123181894
4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane
CID 144872548
[3-[2-(2-hydroxyethyl)-5-methyl-1H-imidazol-4-yl]-4-methylphenyl]-[3-(4-methylphenyl)azetidin-1-yl]methanone
CID 123580904
4-[1-[3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90033126
[4-[5-chloro-4-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-imidazol-2-yl]-6-hydroxyhexyl] 3-[5-chloro-2-(oxan-4-yl)-1H-imidazol-4-yl]-4-methylbenzoate
CID 138717680
4-[1-[3-[2-(4-hydroxyoxan-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90030114
1-[4-[5-methyl-4-[2-methyl-5-[3-[4-(methylamino)phenyl]azetidine-1-carbonyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]ethanone
CID 155312962
4-[1-[3-[2-(1-tert-butylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 118171141
[3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylphenyl]-[4-(4-ethylphenyl)piperidin-1-yl]methanone
CID 176753163
4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-(4-methoxyoxan-4-yl)-1H-imidazole-4-carbonitrile
CID 90033460
(3,4-dimethylphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121098468

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone?
The IUPAC name of [3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone (CID 135368754) is [3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone.
What is the SMILES notation for [3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone?
The canonical SMILES for [3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone is Cc1ccc(C(=O)N2CC(c3ccc([N+](=O)[O-])cc3)C2)cc1-c1nc(C(C)C)[nH]c1Cl.
What is the InChIKey of [3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone?
The InChIKey is IQLFYVXXRWYTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-13(2)22-25-20(21(24)26-22)19-10-16(5-4-14(19)3)23(29)27-11-17(12-27)15-6-8-18(9-7-15)28(30)31/h4-10,13,17H,11-12H2,1-3H3,(H,25,26).
What are the key properties of [3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone?
[3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone has a molecular weight of 438.92 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-2-propan-2-yl-1H-imidazol-4-yl)-4-methylphenyl]-[3-(4-nitrophenyl)azetidin-1-yl]methanone is sourced from PubChem (CID 135368754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).