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

C18H22N4O3 — CID 19498665

IUPAC1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(CN2CCN(C(=O)c3cn(C)nc3C(=O)O)CC2)cc1
InChIInChI=1S/C18H22N4O3/c1-13-3-5-14(6-4-13)11-21-7-9-22(10-8-21)17(23)15-12-20(2)19-16(15)18(24)25/h3-6,12H,7-11H2,1-2H3,(H,24,25)
InChIKeyCQDRFQLVWCWCSH-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.38
Rot. Bonds4

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

1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 19498665) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID19498665
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(CN2CCN(C(=O)c3cn(C)nc3C(=O)O)CC2)cc1
InChIInChI=1S/C18H22N4O3/c1-13-3-5-14(6-4-13)11-21-7-9-22(10-8-21)17(23)15-12-20(2)19-16(15)18(24)25/h3-6,12H,7-11H2,1-2H3,(H,24,25)
InChIKeyCQDRFQLVWCWCSH-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

4-(4-ethylpiperazine-1-carbonyl)-1-methylpyrazole-3-carboxylic acid
CID 19624067
3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
CID 19498459
1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 19498274
(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387
1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 19624124
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 25236881
[3-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1-methylpyrazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 29097638
(2,4-dimethylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331434
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(4,5-dibromo-1H-pyrazol-3-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297149
1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19297267

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (CID 19498665) is 1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is Cc1ccc(CN2CCN(C(=O)c3cn(C)nc3C(=O)O)CC2)cc1.
What is the InChIKey of 1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is CQDRFQLVWCWCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13-3-5-14(6-4-13)11-21-7-9-22(10-8-21)17(23)15-12-20(2)19-16(15)18(24)25/h3-6,12H,7-11H2,1-2H3,(H,24,25).
What are the key properties of 1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-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-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19498665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).