2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile

C16H18ClN3O2 — CID 10267967

IUPAC2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile
SMILESCCc1nn(CCO)c(CC)c1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H18ClN3O2/c1-3-14-16(15(4-2)20(19-14)7-8-21)22-12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3
InChIKeySIRBDMYHTLSIMO-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.32
Rot. Bonds6

About 2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile

2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile (PubChem CID 10267967) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile
PubChem CID10267967
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile
SMILESCCc1nn(CCO)c(CC)c1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H18ClN3O2/c1-3-14-16(15(4-2)20(19-14)7-8-21)22-12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3
InChIKeySIRBDMYHTLSIMO-UHFFFAOYSA-N
XLogP3.32
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile (CID 10267967) is 2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile is CCc1nn(CCO)c(CC)c1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile?
The InChIKey is SIRBDMYHTLSIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-3-14-16(15(4-2)20(19-14)7-8-21)22-12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3.
What are the key properties of 2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile?
2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile has a molecular weight of 319.79 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile is sourced from PubChem (CID 10267967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).