1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid

C18H22N4O3 — CID 19498274

IUPAC1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid
SMILESCc1cccc(CN2CCN(C(=O)c3nn(C)cc3C(=O)O)CC2)c1
InChIInChI=1S/C18H22N4O3/c1-13-4-3-5-14(10-13)11-21-6-8-22(9-7-21)17(23)16-15(18(24)25)12-20(2)19-16/h3-5,10,12H,6-9,11H2,1-2H3,(H,24,25)
InChIKeyJKFTUCHHETYIGR-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.38
Rot. Bonds4

About 1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid

1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid (PubChem CID 19498274) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid
PubChem CID19498274
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid
SMILESCc1cccc(CN2CCN(C(=O)c3nn(C)cc3C(=O)O)CC2)c1
InChIInChI=1S/C18H22N4O3/c1-13-4-3-5-14(10-13)11-21-6-8-22(9-7-21)17(23)16-15(18(24)25)12-20(2)19-16/h3-5,10,12H,6-9,11H2,1-2H3,(H,24,25)
InChIKeyJKFTUCHHETYIGR-UHFFFAOYSA-N
XLogP1.38
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
CID 19498459
(4-chloro-1-methylpyrazol-3-yl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279143
(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19279283
1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 19498665
(1,5-dimethylpyrazol-4-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19478078
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
1-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
CID 70779876
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 19279160
(2,3-dichlorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325337
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19279474
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 34405473
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 55465377

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid (CID 19498274) is 1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid is Cc1cccc(CN2CCN(C(=O)c3nn(C)cc3C(=O)O)CC2)c1.
What is the InChIKey of 1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid?
The InChIKey is JKFTUCHHETYIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13-4-3-5-14(10-13)11-21-6-8-22(9-7-21)17(23)16-15(18(24)25)12-20(2)19-16/h3-5,10,12H,6-9,11H2,1-2H3,(H,24,25).
What are the key properties of 1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid?
1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19498274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).