5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid

C17H20N4O3 — CID 131963294

IUPAC5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C17H20N4O3/c1-12-15(17(23)24)11-18-21(12)14-5-3-13(4-6-14)16(22)20-9-7-19(2)8-10-20/h3-6,11H,7-10H2,1-2H3,(H,23,24)
InChIKeyWJGPGOXXJLRBLD-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.27
Rot. Bonds3

About 5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid

5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 131963294) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID131963294
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C17H20N4O3/c1-12-15(17(23)24)11-18-21(12)14-5-3-13(4-6-14)16(22)20-9-7-19(2)8-10-20/h3-6,11H,7-10H2,1-2H3,(H,23,24)
InChIKeyWJGPGOXXJLRBLD-UHFFFAOYSA-N
XLogP1.27
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 119186667
5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 154769440
5-methyl-1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 75383497
1-[4-[(3R)-3-ethoxypiperidine-1-carbonyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 124683333
1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82089556
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
5-methyl-1-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]pyrazole-4-carboxylic acid
CID 119182697
1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 82361094
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90602016
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 20915103
5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid
CID 167884174
[4-[5-methyl-4-(pyrrolidine-1-carbonyl)pyrazol-1-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59264675

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid (CID 131963294) is 5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1-c1ccc(C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is WJGPGOXXJLRBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12-15(17(23)24)11-18-21(12)14-5-3-13(4-6-14)16(22)20-9-7-19(2)8-10-20/h3-6,11H,7-10H2,1-2H3,(H,23,24).
What are the key properties of 5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid?
5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 131963294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).