1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid

C18H16N2O3 — CID 117232583

IUPAC1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid
SMILESCc1cccc(Cn2ncc(Oc3ccccc3)c2C(=O)O)c1
InChIInChI=1S/C18H16N2O3/c1-13-6-5-7-14(10-13)12-20-17(18(21)22)16(11-19-20)23-15-8-3-2-4-9-15/h2-11H,12H2,1H3,(H,21,22)
InChIKeyUQVPIJIDTMVUTK-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.73
Rot. Bonds5

About 1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid

1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid (PubChem CID 117232583) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid
PubChem CID117232583
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid
SMILESCc1cccc(Cn2ncc(Oc3ccccc3)c2C(=O)O)c1
InChIInChI=1S/C18H16N2O3/c1-13-6-5-7-14(10-13)12-20-17(18(21)22)16(11-19-20)23-15-8-3-2-4-9-15/h2-11H,12H2,1H3,(H,21,22)
InChIKeyUQVPIJIDTMVUTK-UHFFFAOYSA-N
XLogP3.73
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-phenoxypyrazole-5-carboxylic acid
CID 117232582
4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid
CID 171832438
5-amino-1-[(3-methylphenyl)methyl]pyrazole-4-carboxamide
CID 83240421
4-cyclopentyloxy-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 117232718
4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid
CID 117232388
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 102544050
4-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid
CID 46398734
[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]methanol
CID 115068523
2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one
CID 42835307
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19323314
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-2-phenoxypyridine-3-carboxamide
CID 55745402
ethyl 5-cyclopropyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63274986

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid?
The IUPAC name of 1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid (CID 117232583) is 1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid is Cc1cccc(Cn2ncc(Oc3ccccc3)c2C(=O)O)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid?
The InChIKey is UQVPIJIDTMVUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-13-6-5-7-14(10-13)12-20-17(18(21)22)16(11-19-20)23-15-8-3-2-4-9-15/h2-11H,12H2,1H3,(H,21,22).
What are the key properties of 1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid?
1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid is sourced from PubChem (CID 117232583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).