1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid

C18H24N4O4S — CID 136574079

IUPAC1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(CS(=O)(=O)N2CCN(Cc3c(C(=O)O)cnn3C)CC2)cc1
InChIInChI=1S/C18H24N4O4S/c1-14-3-5-15(6-4-14)13-27(25,26)22-9-7-21(8-10-22)12-17-16(18(23)24)11-19-20(17)2/h3-6,11H,7-10,12-13H2,1-2H3,(H,23,24)
InChIKeyMGRDAPBVBDNNKW-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.07
Rot. Bonds6

About 1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid

1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 136574079) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID136574079
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(CS(=O)(=O)N2CCN(Cc3c(C(=O)O)cnn3C)CC2)cc1
InChIInChI=1S/C18H24N4O4S/c1-14-3-5-15(6-4-14)13-27(25,26)22-9-7-21(8-10-22)12-17-16(18(23)24)11-19-20(17)2/h3-6,11H,7-10,12-13H2,1-2H3,(H,23,24)
InChIKeyMGRDAPBVBDNNKW-UHFFFAOYSA-N
XLogP1.07
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzylsulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine
CID 22208310
5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 114790046
5-[(4-carbamoylpiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631677
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486
1-(1H-indol-3-yl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethanone
CID 110659796
2-methyl-5-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 110395826
N,N-dimethyl-4-[(4-methylphenyl)methylsulfonyl]piperazine-1-sulfonamide
CID 110819072
5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103356638
4-[(4-methylphenyl)methylsulfonyl]-N-phenylpiperazine-1-carboxamide
CID 110637841
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805309
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953
4-[(4-methylphenyl)methylsulfonyl]-1,4-thiazinane 1,1-dioxide
CID 110721477

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid (CID 136574079) is 1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid is Cc1ccc(CS(=O)(=O)N2CCN(Cc3c(C(=O)O)cnn3C)CC2)cc1.
What is the InChIKey of 1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is MGRDAPBVBDNNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-14-3-5-15(6-4-14)13-27(25,26)22-9-7-21(8-10-22)12-17-16(18(23)24)11-19-20(17)2/h3-6,11H,7-10,12-13H2,1-2H3,(H,23,24).
What are the key properties of 1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 392.48 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 136574079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).