4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-3,5-dimethylbenzonitrile

C18H23N3O2 — CID 45486901

IUPAC4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCCc1nn(CCO)c(CC)c1Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C18H23N3O2/c1-5-15-18(16(6-2)21(20-15)7-8-22)23-17-12(3)9-14(11-19)10-13(17)4/h9-10,22H,5-8H2,1-4H3
InChIKeyJDQHMHHWRMQUGN-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.28
Rot. Bonds6

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

4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 45486901) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID45486901
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCCc1nn(CCO)c(CC)c1Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C18H23N3O2/c1-5-15-18(16(6-2)21(20-15)7-8-22)23-17-12(3)9-14(11-19)10-13(17)4/h9-10,22H,5-8H2,1-4H3
InChIKeyJDQHMHHWRMQUGN-UHFFFAOYSA-N
XLogP3.28
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-3,5-dimethylbenzonitrile (CID 45486901) is 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-3,5-dimethylbenzonitrile is CCc1nn(CCO)c(CC)c1Oc1c(C)cc(C#N)cc1C.
What is the InChIKey of 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is JDQHMHHWRMQUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-5-15-18(16(6-2)21(20-15)7-8-22)23-17-12(3)9-14(11-19)10-13(17)4/h9-10,22H,5-8H2,1-4H3.
What are the key properties of 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 313.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 45486901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).