1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid

C20H21N3O2 — CID 6618829

IUPAC1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid
SMILESCc1ccc(CNc2c(C(=O)O)cnn2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C20H21N3O2/c1-14-3-7-16(8-4-14)11-21-19-18(20(24)25)12-22-23(19)13-17-9-5-15(2)6-10-17/h3-10,12,21H,11,13H2,1-2H3,(H,24,25)
InChIKeyOLNMERAAHMEEAN-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.86
Rot. Bonds6

About 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid

1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid (PubChem CID 6618829) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid
PubChem CID6618829
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid
SMILESCc1ccc(CNc2c(C(=O)O)cnn2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C20H21N3O2/c1-14-3-7-16(8-4-14)11-21-19-18(20(24)25)12-22-23(19)13-17-9-5-15(2)6-10-17/h3-10,12,21H,11,13H2,1-2H3,(H,24,25)
InChIKeyOLNMERAAHMEEAN-UHFFFAOYSA-N
XLogP3.86
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 43471149
1-benzyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 113220360
5-methyl-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62514277
2-[(4-methylphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62709773
4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid
CID 54202201
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
1-benzyl-5-fluoropyrazole-4-carboxylic acid
CID 115031839
1,5-dibenzylpyrazole-4-carboxylic acid
CID 121436106
1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazole-4-carboxylic acid
CID 55171648
1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid
CID 115069336
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 91871540
1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid
CID 15163363

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid (CID 6618829) is 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid is Cc1ccc(CNc2c(C(=O)O)cnn2Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid?
The InChIKey is OLNMERAAHMEEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-14-3-7-16(8-4-14)11-21-19-18(20(24)25)12-22-23(19)13-17-9-5-15(2)6-10-17/h3-10,12,21H,11,13H2,1-2H3,(H,24,25).
What are the key properties of 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid?
1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid has a molecular weight of 335.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 6618829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).