1,5-dibenzylpyrazole-4-carboxylic acid

C18H16N2O2 — CID 121436106

IUPAC1,5-dibenzylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C18H16N2O2/c21-18(22)16-12-19-20(13-15-9-5-2-6-10-15)17(16)11-14-7-3-1-4-8-14/h1-10,12H,11,13H2,(H,21,22)
InChIKeyMMUYAFYHDVLRDL-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.22
Rot. Bonds5

About 1,5-dibenzylpyrazole-4-carboxylic acid

1,5-dibenzylpyrazole-4-carboxylic acid (PubChem CID 121436106) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1,5-dibenzylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,5-dibenzylpyrazole-4-carboxylic acid
PubChem CID121436106
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name1,5-dibenzylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C18H16N2O2/c21-18(22)16-12-19-20(13-15-9-5-2-6-10-15)17(16)11-14-7-3-1-4-8-14/h1-10,12H,11,13H2,(H,21,22)
InChIKeyMMUYAFYHDVLRDL-UHFFFAOYSA-N
XLogP3.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-5-fluoropyrazole-4-carboxylic acid
CID 115031839
1-(1-benzyl-5-fluoropyrazol-4-yl)ethanone
CID 115030502
2-benzyl-3-oxopyridazine-4-carboxylic acid
CID 97181365
5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 14747589
(1-benzyl-5-ethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 78874147
5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid
CID 113373689
(1-benzyl-5-ethylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 119402258
N,1-dibenzyl-5-ethyl-N-methylpyrazole-4-carboxamide
CID 78874071
1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 166202894
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
2-[(1-benzyl-5-ethylpyrazole-4-carbonyl)-ethylamino]acetic acid
CID 120519737
1-benzyl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 165460221

Frequently Asked Questions

What is the IUPAC name of 1,5-dibenzylpyrazole-4-carboxylic acid?
The IUPAC name of 1,5-dibenzylpyrazole-4-carboxylic acid (CID 121436106) is 1,5-dibenzylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1,5-dibenzylpyrazole-4-carboxylic acid?
The canonical SMILES for 1,5-dibenzylpyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2ccccc2)c1Cc1ccccc1.
What is the InChIKey of 1,5-dibenzylpyrazole-4-carboxylic acid?
The InChIKey is MMUYAFYHDVLRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c21-18(22)16-12-19-20(13-15-9-5-2-6-10-15)17(16)11-14-7-3-1-4-8-14/h1-10,12H,11,13H2,(H,21,22).
What are the key properties of 1,5-dibenzylpyrazole-4-carboxylic acid?
1,5-dibenzylpyrazole-4-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibenzylpyrazole-4-carboxylic acid is sourced from PubChem (CID 121436106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).