2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid

C20H22N2O2 — CID 70681543

IUPAC2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid
SMILESCCc1nn(CC(=O)O)c(CC)c1Cc1ccc2ccccc2c1
InChIInChI=1S/C20H22N2O2/c1-3-18-17(19(4-2)22(21-18)13-20(23)24)12-14-9-10-15-7-5-6-8-16(15)11-14/h5-11H,3-4,12-13H2,1-2H3,(H,23,24)
InChIKeyNEQQGWQHOCXLMY-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.84
Rot. Bonds6

About 2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid

2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid (PubChem CID 70681543) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid
PubChem CID70681543
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid
SMILESCCc1nn(CC(=O)O)c(CC)c1Cc1ccc2ccccc2c1
InChIInChI=1S/C20H22N2O2/c1-3-18-17(19(4-2)22(21-18)13-20(23)24)12-14-9-10-15-7-5-6-8-16(15)11-14/h5-11H,3-4,12-13H2,1-2H3,(H,23,24)
InChIKeyNEQQGWQHOCXLMY-UHFFFAOYSA-N
XLogP3.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid (CID 70681543) is 2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid is CCc1nn(CC(=O)O)c(CC)c1Cc1ccc2ccccc2c1.
What is the InChIKey of 2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid?
The InChIKey is NEQQGWQHOCXLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-18-17(19(4-2)22(21-18)13-20(23)24)12-14-9-10-15-7-5-6-8-16(15)11-14/h5-11H,3-4,12-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid?
2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid has a molecular weight of 322.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-4-(naphthalen-2-ylmethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 70681543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).