4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile

C15H16IN3O — CID 89224661

IUPAC4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile
SMILESCc1cc(OC2C(C3CC3)=NNC2I)cc(C)c1C#N
InChIInChI=1S/C15H16IN3O/c1-8-5-11(6-9(2)12(8)7-17)20-14-13(10-3-4-10)18-19-15(14)16/h5-6,10,14-15,19H,3-4H2,1-2H3
InChIKeyRFGVOMMLVKOZOW-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.05
Rot. Bonds3

About 4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile

4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile (PubChem CID 89224661) has the molecular formula C15H16IN3O and a molecular weight of 381.22 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile
PubChem CID89224661
Molecular FormulaC15H16IN3O
Molecular Weight381.22 g/mol
Exact Mass381.03
IUPAC Name4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile
SMILESCc1cc(OC2C(C3CC3)=NNC2I)cc(C)c1C#N
InChIInChI=1S/C15H16IN3O/c1-8-5-11(6-9(2)12(8)7-17)20-14-13(10-3-4-10)18-19-15(14)16/h5-6,10,14-15,19H,3-4H2,1-2H3
InChIKeyRFGVOMMLVKOZOW-UHFFFAOYSA-N
XLogP3.05
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile
CID 89224664
2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile
CID 22942556
2,6-dimethyl-4-[(4-methylcyclohexyl)methoxy]benzonitrile
CID 66585049
6-chloro-2-cyclopropyl-4-methylpyridine-3-carbonitrile
CID 163870027
ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate
CID 69174067
4-(1,3-dicyclopropyl-1,3-dioxopropan-2-yl)oxy-2,6-dimethylbenzonitrile
CID 59709122
4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylbenzonitrile
CID 134847052
2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]-N-methylacetamide
CID 68913768
tert-butyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropylpyrazol-1-yl]-2-methylpropanoate
CID 91006489
ethyl 2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate
CID 71020571
2-[4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-5-(hydroxymethyl)pyrazol-1-yl]propanamide
CID 90971058
4-[3-cyclopropyl-1-(1,1-dioxothietan-3-yl)-5-(hydroxymethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
CID 69218301

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile?
The IUPAC name of 4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile (CID 89224661) is 4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile.
What is the SMILES notation for 4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile?
The canonical SMILES for 4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile is Cc1cc(OC2C(C3CC3)=NNC2I)cc(C)c1C#N.
What is the InChIKey of 4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile?
The InChIKey is RFGVOMMLVKOZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3O/c1-8-5-11(6-9(2)12(8)7-17)20-14-13(10-3-4-10)18-19-15(14)16/h5-6,10,14-15,19H,3-4H2,1-2H3.
What are the key properties of 4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile?
4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile has a molecular weight of 381.22 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]-2,6-dimethylbenzonitrile is sourced from PubChem (CID 89224661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).