2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid

C17H16N4O3 — CID 69361841

IUPAC2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid
SMILESCCc1nn(CC(=O)O)c(CC)c1Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C17H16N4O3/c1-3-14-17(15(4-2)21(20-14)10-16(22)23)24-13-6-11(8-18)5-12(7-13)9-19/h5-7H,3-4,10H2,1-2H3,(H,22,23)
InChIKeyKIXCBXUICYQYEZ-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.63
Rot. Bonds6

About 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid

2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid (PubChem CID 69361841) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid
PubChem CID69361841
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid
SMILESCCc1nn(CC(=O)O)c(CC)c1Oc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C17H16N4O3/c1-3-14-17(15(4-2)21(20-14)10-16(22)23)24-13-6-11(8-18)5-12(7-13)9-19/h5-7H,3-4,10H2,1-2H3,(H,22,23)
InChIKeyKIXCBXUICYQYEZ-UHFFFAOYSA-N
XLogP2.63
TPSA111.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]ethyl hydrogen sulfate
CID 155928812
4-(1,3,5-triethylpyrazol-4-yl)oxybenzonitrile
CID 68918134
3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(triazol-2-yl)benzonitrile
CID 69360823
N-[[2-[4-(4-cyanophenoxy)-3,5-diethylpyrazol-1-yl]acetyl]amino]formamide
CID 68954223
5-(3-ethyl-1-phenyl-5-pyrimidin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile
CID 10047020
5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-2-methylsulfanylbenzonitrile
CID 142181292
3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile
CID 21055132
5-(3-ethyl-1-methyl-5-pyridin-2-yloxypyrazol-4-yl)oxybenzene-1,3-dicarbonitrile
CID 10405278
2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]ethanamine
CID 10268315
3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile
CID 21055145
3-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-(2,3-dimethyl-5-oxopyrazol-1-yl)benzamide
CID 69362216
2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-ethylethanamine
CID 173163505

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid (CID 69361841) is 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid is CCc1nn(CC(=O)O)c(CC)c1Oc1cc(C#N)cc(C#N)c1.
What is the InChIKey of 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid?
The InChIKey is KIXCBXUICYQYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-3-14-17(15(4-2)21(20-14)10-16(22)23)24-13-6-11(8-18)5-12(7-13)9-19/h5-7H,3-4,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid?
2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid has a molecular weight of 324.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dicyanophenoxy)-3,5-diethylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 69361841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).