1-benzyl-4-phenoxypyrazole-5-carboxylic acid

C17H14N2O3 — CID 117232582

IUPAC1-benzyl-4-phenoxypyrazole-5-carboxylic acid
SMILESO=C(O)c1c(Oc2ccccc2)cnn1Cc1ccccc1
InChIInChI=1S/C17H14N2O3/c20-17(21)16-15(22-14-9-5-2-6-10-14)11-18-19(16)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,20,21)
InChIKeyBMQPUTBEMFRXDH-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.42
Rot. Bonds5

About 1-benzyl-4-phenoxypyrazole-5-carboxylic acid

1-benzyl-4-phenoxypyrazole-5-carboxylic acid (PubChem CID 117232582) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-benzyl-4-phenoxypyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-phenoxypyrazole-5-carboxylic acid
PubChem CID117232582
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name1-benzyl-4-phenoxypyrazole-5-carboxylic acid
SMILESO=C(O)c1c(Oc2ccccc2)cnn1Cc1ccccc1
InChIInChI=1S/C17H14N2O3/c20-17(21)16-15(22-14-9-5-2-6-10-14)11-18-19(16)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,20,21)
InChIKeyBMQPUTBEMFRXDH-UHFFFAOYSA-N
XLogP3.42
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid
CID 117232583
4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid
CID 117232388
4-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid
CID 46398734
4-phenoxy-1-pyridin-4-ylpyrazole-5-carboxylic acid
CID 117233282
4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid
CID 171832438
4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxylic acid
CID 117232726
2-benzyl-5-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)oxy-4-chloropyridazin-3-one
CID 11465223
2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one
CID 46149320
4-cyclopentyloxy-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 117232718
1,5-dibenzylpyrazole-4-carboxylic acid
CID 121436106
1-benzyl-5-fluoropyrazole-4-carboxylic acid
CID 115031839
2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one
CID 42835307

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-phenoxypyrazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-4-phenoxypyrazole-5-carboxylic acid (CID 117232582) is 1-benzyl-4-phenoxypyrazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-phenoxypyrazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-4-phenoxypyrazole-5-carboxylic acid is O=C(O)c1c(Oc2ccccc2)cnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-phenoxypyrazole-5-carboxylic acid?
The InChIKey is BMQPUTBEMFRXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-17(21)16-15(22-14-9-5-2-6-10-14)11-18-19(16)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,20,21).
What are the key properties of 1-benzyl-4-phenoxypyrazole-5-carboxylic acid?
1-benzyl-4-phenoxypyrazole-5-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-phenoxypyrazole-5-carboxylic acid is sourced from PubChem (CID 117232582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).