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

C16H18ClN3O2 — CID 45486877

IUPAC3-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile
SMILESCCc1nn(CCO)c(CC)c1Oc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H18ClN3O2/c1-3-13-16(14(4-2)20(19-13)7-8-21)22-15-6-5-11(10-18)9-12(15)17/h5-6,9,21H,3-4,7-8H2,1-2H3
InChIKeyPPGHDMMVAVVUQA-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.32
Rot. Bonds6

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

3-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile (PubChem CID 45486877) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile
PubChem CID45486877
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name3-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile
SMILESCCc1nn(CCO)c(CC)c1Oc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H18ClN3O2/c1-3-13-16(14(4-2)20(19-13)7-8-21)22-15-6-5-11(10-18)9-12(15)17/h5-6,9,21H,3-4,7-8H2,1-2H3
InChIKeyPPGHDMMVAVVUQA-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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Related Compounds

Lersivirine
CID 16739244
3-Chloro-5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-benzonitrile
CID 21949909
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CID 9900767
3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile
CID 9921911
2-[4-(3,5-Dichlorophenoxy)-3,5-diethyl-pyrazol-1-yl]ethanol
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3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-methyl-benzonitrile
CID 21949852
3-[1-(2-Aminoethyl)-3,5-diethyl-pyrazol-4-yl]oxy-5-chloro-benzonitrile
CID 21949883
3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-fluoro-benzonitrile
CID 21949907
2-[4-(3,5-Dichlorophenoxy)-5-methyl-3-propan-2-ylpyrazol-1-yl]ethanol
CID 52945857
2-[4-(2,5-Dichlorophenoxy)-3,5-diethyl-pyrazol-1-yl]ethanol
CID 9880521
2-[4-(2,6-Dichlorophenoxy)-3,5-diethyl-pyrazol-1-yl]ethanol
CID 9902000
2-[4-(2,3-Dichlorophenoxy)-3,5-diethyl-pyrazol-1-yl]ethanol
CID 9945346

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile (CID 45486877) is 3-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile is CCc1nn(CCO)c(CC)c1Oc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile?
The InChIKey is PPGHDMMVAVVUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-3-13-16(14(4-2)20(19-13)7-8-21)22-15-6-5-11(10-18)9-12(15)17/h5-6,9,21H,3-4,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile?
3-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 3-chloro-4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile is sourced from PubChem (CID 45486877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).