5-methyl-4-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid

C18H16N2O3 — CID 71460736

IUPAC5-methyl-4-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1ccccc1Oc1ccccc1
InChIInChI=1S/C18H16N2O3/c1-12-15(17(18(21)22)20-19-12)11-13-7-5-6-10-16(13)23-14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyLCKWSWSGQNHSFX-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.80
Rot. Bonds5

About 5-methyl-4-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid

5-methyl-4-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 71460736) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 5-methyl-4-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid
PubChem CID71460736
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name5-methyl-4-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1ccccc1Oc1ccccc1
InChIInChI=1S/C18H16N2O3/c1-12-15(17(18(21)22)20-19-12)11-13-7-5-6-10-16(13)23-14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyLCKWSWSGQNHSFX-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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-4-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid (CID 71460736) is 5-methyl-4-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1Cc1ccccc1Oc1ccccc1.
What is the InChIKey of 5-methyl-4-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is LCKWSWSGQNHSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-15(17(18(21)22)20-19-12)11-13-7-5-6-10-16(13)23-14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-methyl-4-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid?
5-methyl-4-[(2-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-[(2-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 71460736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).