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

C13H11ClIN3O — CID 89224664

IUPAC2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile
SMILESN#Cc1ccc(OC2C(C3CC3)=NNC2I)cc1Cl
InChIInChI=1S/C13H11ClIN3O/c14-10-5-9(4-3-8(10)6-16)19-12-11(7-1-2-7)17-18-13(12)15/h3-5,7,12-13,18H,1-2H2
InChIKeySRMBKUABWBUIPS-UHFFFAOYSA-N
MW387.61 g/mol
LogP3.09
Rot. Bonds3

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

2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile (PubChem CID 89224664) has the molecular formula C13H11ClIN3O and a molecular weight of 387.61 g/mol. Its IUPAC name is 2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile
PubChem CID89224664
Molecular FormulaC13H11ClIN3O
Molecular Weight387.61 g/mol
Exact Mass386.96
IUPAC Name2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile
SMILESN#Cc1ccc(OC2C(C3CC3)=NNC2I)cc1Cl
InChIInChI=1S/C13H11ClIN3O/c14-10-5-9(4-3-8(10)6-16)19-12-11(7-1-2-7)17-18-13(12)15/h3-5,7,12-13,18H,1-2H2
InChIKeySRMBKUABWBUIPS-UHFFFAOYSA-N
XLogP3.09
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.61
LogP ≤ 53.09
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile?
The IUPAC name of 2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile (CID 89224664) is 2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile is N#Cc1ccc(OC2C(C3CC3)=NNC2I)cc1Cl.
What is the InChIKey of 2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile?
The InChIKey is SRMBKUABWBUIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClIN3O/c14-10-5-9(4-3-8(10)6-16)19-12-11(7-1-2-7)17-18-13(12)15/h3-5,7,12-13,18H,1-2H2.
What are the key properties of 2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile?
2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile has a molecular weight of 387.61 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile is sourced from PubChem (CID 89224664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).