4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid

C13H15N3O2 — CID 3021894

IUPAC4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid
SMILESCN(C)c1c(-c2ccccc2)nn(C)c1C(=O)O
InChIInChI=1S/C13H15N3O2/c1-15(2)11-10(9-7-5-4-6-8-9)14-16(3)12(11)13(17)18/h4-8H,1-3H3,(H,17,18)
InChIKeyXWICEHFLQGMPBE-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.85
Rot. Bonds3

About 4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid

4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid (PubChem CID 3021894) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid
PubChem CID3021894
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid
SMILESCN(C)c1c(-c2ccccc2)nn(C)c1C(=O)O
InChIInChI=1S/C13H15N3O2/c1-15(2)11-10(9-7-5-4-6-8-9)14-16(3)12(11)13(17)18/h4-8H,1-3H3,(H,17,18)
InChIKeyXWICEHFLQGMPBE-UHFFFAOYSA-N
XLogP1.85
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid (CID 3021894) is 4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid is CN(C)c1c(-c2ccccc2)nn(C)c1C(=O)O.
What is the InChIKey of 4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid?
The InChIKey is XWICEHFLQGMPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-15(2)11-10(9-7-5-4-6-8-9)14-16(3)12(11)13(17)18/h4-8H,1-3H3,(H,17,18).
What are the key properties of 4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid?
4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-methyl-3-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 3021894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).