5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid

C18H16N2O3 — CID 71457069

IUPAC5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H16N2O3/c1-12-16(17(18(21)22)20-19-12)11-13-6-5-9-15(10-13)23-14-7-3-2-4-8-14/h2-10H,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyFVRSDASANVSRNO-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.80
Rot. Bonds5

About 5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid

5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 71457069) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid
PubChem CID71457069
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H16N2O3/c1-12-16(17(18(21)22)20-19-12)11-13-6-5-9-15(10-13)23-14-7-3-2-4-8-14/h2-10H,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyFVRSDASANVSRNO-UHFFFAOYSA-N
XLogP3.80
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Acoramidis
CID 71464713
ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 589142
3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 649042
3-(3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 1399024
5-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2H-pyrazole-3-carboxylic acid
CID 847161
methyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 1243311
3-(3-(3,5-Dimethyl-1H-pyrazol-4-yl)-propoxy)-4-fluoro-benzoic acid methyl ester
CID 90235879
1,4-Dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid
CID 776480
3-(4-Methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 1085887
5-(4-ethoxyphenyl)-1H-pyrazole-3-carboxylic acid
CID 3159737
3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3161252
Acoramidis Hydrochloride
CID 135307127

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid (CID 71457069) is 5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is FVRSDASANVSRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-16(17(18(21)22)20-19-12)11-13-6-5-9-15(10-13)23-14-7-3-2-4-8-14/h2-10H,11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid?
5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 71457069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).