3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid

C25H20N2O3 — CID 44520992

IUPAC3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C25H20N2O3/c28-25(29)11-10-22-9-7-20(18-27-14-3-13-26-27)17-24(22)30-15-12-19-6-8-21-4-1-2-5-23(21)16-19/h1-9,13-14,16-17H,12,15,18H2,(H,28,29)
InChIKeyCUWDWCVTMUTFJT-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.14
Rot. Bonds6

About 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid

3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid (PubChem CID 44520992) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid
PubChem CID44520992
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C25H20N2O3/c28-25(29)11-10-22-9-7-20(18-27-14-3-13-26-27)17-24(22)30-15-12-19-6-8-21-4-1-2-5-23(21)16-19/h1-9,13-14,16-17H,12,15,18H2,(H,28,29)
InChIKeyCUWDWCVTMUTFJT-UHFFFAOYSA-N
XLogP4.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 10157813
2-[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenoxy]acetic acid
CID 10272453
Acrylic acid derivative, 4
CID 10294290
2-[[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]methoxy]acetic acid
CID 23017109
4-[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]butanoic acid
CID 23017362
[6-(4-Benzhydryl-pyrazol-1-ylmethyl)-7,8-dihydro-naphthalen-1-yloxy]-acetic acid
CID 10321522
N-[(1-methylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine
CID 71974546
[6-(4-Benzhydryl-pyrazol-1-ylmethyl)-5,6,7,8-tetrahydro-naphthalen-1-yloxy]-acetic acid
CID 9955518
{5-[2-(4-Benzhydryl-pyrazol-1-yl)-ethyl]-5,6,7,8-tetrahydro-naphthalen-1-yloxy}-acetic acid
CID 15236833
{6-[4-(Phenyl-pyridin-3-yl-methyl)-pyrazol-1-ylmethyl]-5,6,7,8-tetrahydro-naphthalen-1-yloxy}-acetic acid
CID 44267642
sodium (E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoate
CID 46225715
Sodium 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoate
CID 46225723

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid (CID 44520992) is 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid is O=C(O)C#Cc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1.
What is the InChIKey of 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid?
The InChIKey is CUWDWCVTMUTFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c28-25(29)11-10-22-9-7-20(18-27-14-3-13-26-27)17-24(22)30-15-12-19-6-8-21-4-1-2-5-23(21)16-19/h1-9,13-14,16-17H,12,15,18H2,(H,28,29).
What are the key properties of 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid?
3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid has a molecular weight of 396.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid is sourced from PubChem (CID 44520992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).