4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid

C15H18N2O4 — CID 104646795

IUPAC4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid
SMILESCOCCCCOc1cn(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C15H18N2O4/c1-20-9-5-6-10-21-13-11-17(16-14(13)15(18)19)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,18,19)
InChIKeyCLJHURVKDUAOJU-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.38
Rot. Bonds8

About 4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid

4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid (PubChem CID 104646795) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid
PubChem CID104646795
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid
SMILESCOCCCCOc1cn(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C15H18N2O4/c1-20-9-5-6-10-21-13-11-17(16-14(13)15(18)19)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,18,19)
InChIKeyCLJHURVKDUAOJU-UHFFFAOYSA-N
XLogP2.38
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-acetamidoethoxy)-1-phenylpyrazole-3-carboxylic acid
CID 43310291
1-phenyl-4-(3,3,3-trifluoropropoxy)pyrazole-3-carboxylic acid
CID 64552674
4-(2-amino-2-oxoethoxy)-1-phenylpyrazole-3-carboxylic acid
CID 43246414
N-methylsulfonyl-1-phenyl-4-propoxypyrazole-3-carboxamide
CID 146154385
ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750703
1-(4-fluorophenyl)-4-(2-methoxyethoxy)pyrazole-3-carboxamide
CID 66610665
4-(1,2-oxazol-4-ylmethoxy)-1-phenylpyrazole-3-carboxylic acid
CID 60870347
N-(1-ethylpiperidin-4-yl)-1-phenyl-4-propoxypyrazole-3-carboxamide
CID 138996163
5-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119234819
1-(1-phenyl-4-propoxypyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119357004
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
[1-(4-fluorophenyl)-4-propoxypyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 42109754

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid (CID 104646795) is 4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid is COCCCCOc1cn(-c2ccccc2)nc1C(=O)O.
What is the InChIKey of 4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is CLJHURVKDUAOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-20-9-5-6-10-21-13-11-17(16-14(13)15(18)19)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,18,19).
What are the key properties of 4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid?
4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybutoxy)-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 104646795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).