4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid

C20H20N2O2 — CID 84612805

IUPAC4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
SMILESCc1nn(Cc2ccccc2)c(C)c1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20N2O2/c1-14-19(12-16-8-10-18(11-9-16)20(23)24)15(2)22(21-14)13-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeySJUUGLVQQJOEQV-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.84
Rot. Bonds5

About 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid

4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid (PubChem CID 84612805) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
PubChem CID84612805
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
SMILESCc1nn(Cc2ccccc2)c(C)c1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20N2O2/c1-14-19(12-16-8-10-18(11-9-16)20(23)24)15(2)22(21-14)13-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeySJUUGLVQQJOEQV-UHFFFAOYSA-N
XLogP3.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride
CID 90484252
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-tert-butylbenzamide
CID 8943315
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone
CID 159041371
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide
CID 8944114
4-benzyl-3,5-dimethylpyrazole-1-carboxylic acid;hydrochloride
CID 70610186
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid
CID 82226211
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid (CID 84612805) is 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid is Cc1nn(Cc2ccccc2)c(C)c1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid?
The InChIKey is SJUUGLVQQJOEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-14-19(12-16-8-10-18(11-9-16)20(23)24)15(2)22(21-14)13-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H,23,24).
What are the key properties of 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid?
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid is sourced from PubChem (CID 84612805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).