(1-benzyl-5-phenylpyrazol-4-yl) butanoate

C20H20N2O2 — CID 174429737

IUPAC(1-benzyl-5-phenylpyrazol-4-yl) butanoate
SMILESCCCC(=O)Oc1cnn(Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H20N2O2/c1-2-9-19(23)24-18-14-21-22(15-16-10-5-3-6-11-16)20(18)17-12-7-4-8-13-17/h3-8,10-14H,2,9,15H2,1H3
InChIKeyIWWHCMGOYKHVQC-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.30
Rot. Bonds6

About (1-benzyl-5-phenylpyrazol-4-yl) butanoate

(1-benzyl-5-phenylpyrazol-4-yl) butanoate (PubChem CID 174429737) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (1-benzyl-5-phenylpyrazol-4-yl) butanoate.

Molecular Properties

Compound Name(1-benzyl-5-phenylpyrazol-4-yl) butanoate
PubChem CID174429737
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(1-benzyl-5-phenylpyrazol-4-yl) butanoate
SMILESCCCC(=O)Oc1cnn(Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H20N2O2/c1-2-9-19(23)24-18-14-21-22(15-16-10-5-3-6-11-16)20(18)17-12-7-4-8-13-17/h3-8,10-14H,2,9,15H2,1H3
InChIKeyIWWHCMGOYKHVQC-UHFFFAOYSA-N
XLogP4.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4,5-diphenylpyrazol-1-yl)propanoate
CID 14723696
phenyl butanoate
CID 20354
1-benzyl-4-phenoxypyrazole-5-carboxylic acid
CID 117232582
carbonochloridic acid;phenyl butanoate
CID 174739979
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
1,5-dibenzylpyrazole-4-carboxylic acid
CID 121436106
1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde
CID 61368147
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
2-benzyl-4-chloro-5-methoxypyridazin-3-one
CID 737015

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5-phenylpyrazol-4-yl) butanoate?
The IUPAC name of (1-benzyl-5-phenylpyrazol-4-yl) butanoate (CID 174429737) is (1-benzyl-5-phenylpyrazol-4-yl) butanoate.
What is the SMILES notation for (1-benzyl-5-phenylpyrazol-4-yl) butanoate?
The canonical SMILES for (1-benzyl-5-phenylpyrazol-4-yl) butanoate is CCCC(=O)Oc1cnn(Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of (1-benzyl-5-phenylpyrazol-4-yl) butanoate?
The InChIKey is IWWHCMGOYKHVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-9-19(23)24-18-14-21-22(15-16-10-5-3-6-11-16)20(18)17-12-7-4-8-13-17/h3-8,10-14H,2,9,15H2,1H3.
What are the key properties of (1-benzyl-5-phenylpyrazol-4-yl) butanoate?
(1-benzyl-5-phenylpyrazol-4-yl) butanoate has a molecular weight of 320.39 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-phenylpyrazol-4-yl) butanoate is sourced from PubChem (CID 174429737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).