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

C18H22N4O3 — CID 29096072

IUPAC1-methyl-3-[(3R)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(N2CCN(C(=O)c3nn(C)cc3C(=O)O)C[C@H]2C)cc1
InChIInChI=1S/C18H22N4O3/c1-12-4-6-14(7-5-12)22-9-8-21(10-13(22)2)17(23)16-15(18(24)25)11-20(3)19-16/h4-7,11,13H,8-10H2,1-3H3,(H,24,25)/t13-/m1/s1
InChIKeyORMNPOIJDAWREE-CYBMUJFWSA-N
MW342.40 g/mol
LogP1.78
Rot. Bonds3

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

1-methyl-3-[(3R)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid (PubChem CID 29096072) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-methyl-3-[(3R)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[(3R)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid
PubChem CID29096072
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-methyl-3-[(3R)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(N2CCN(C(=O)c3nn(C)cc3C(=O)O)C[C@H]2C)cc1
InChIInChI=1S/C18H22N4O3/c1-12-4-6-14(7-5-12)22-9-8-21(10-13(22)2)17(23)16-15(18(24)25)11-20(3)19-16/h4-7,11,13H,8-10H2,1-3H3,(H,24,25)/t13-/m1/s1
InChIKeyORMNPOIJDAWREE-CYBMUJFWSA-N
XLogP1.78
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3R)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-[(3R)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid (CID 29096072) is 1-methyl-3-[(3R)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[(3R)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-[(3R)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid is Cc1ccc(N2CCN(C(=O)c3nn(C)cc3C(=O)O)C[C@H]2C)cc1.
What is the InChIKey of 1-methyl-3-[(3R)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid?
The InChIKey is ORMNPOIJDAWREE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-4-6-14(7-5-12)22-9-8-21(10-13(22)2)17(23)16-15(18(24)25)11-20(3)19-16/h4-7,11,13H,8-10H2,1-3H3,(H,24,25)/t13-/m1/s1.
What are the key properties of 1-methyl-3-[(3R)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid?
1-methyl-3-[(3R)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3R)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 29096072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).