5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid

C16H18N2O4 — CID 1266812

IUPAC5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(CC(C)(C)C(=O)O)c1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-10-13(14(19)20)12(9-16(2,3)15(21)22)18(17-10)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyHARHTDAQMLSUHM-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.53
Rot. Bonds5

About 5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid

5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid (PubChem CID 1266812) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid
PubChem CID1266812
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(CC(C)(C)C(=O)O)c1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-10-13(14(19)20)12(9-16(2,3)15(21)22)18(17-10)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyHARHTDAQMLSUHM-UHFFFAOYSA-N
XLogP2.53
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid (CID 1266812) is 5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid is Cc1nn(-c2ccccc2)c(CC(C)(C)C(=O)O)c1C(=O)O.
What is the InChIKey of 5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is HARHTDAQMLSUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-13(14(19)20)12(9-16(2,3)15(21)22)18(17-10)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid?
5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxy-2-methylpropyl)-3-methyl-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 1266812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).