1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid

C11H16N4O5S — CID 19624124

IUPAC1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(C(=O)O)n1
InChIInChI=1S/C11H16N4O5S/c1-13-7-8(9(12-13)11(17)18)10(16)14-3-5-15(6-4-14)21(2,19)20/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyVJPBAJORJOAQAJ-UHFFFAOYSA-N
MW316.34 g/mol
LogP-1.16
Rot. Bonds3

About 1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid

1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid (PubChem CID 19624124) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
PubChem CID19624124
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(C(=O)O)n1
InChIInChI=1S/C11H16N4O5S/c1-13-7-8(9(12-13)11(17)18)10(16)14-3-5-15(6-4-14)21(2,19)20/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyVJPBAJORJOAQAJ-UHFFFAOYSA-N
XLogP-1.16
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 19498665
(3-hydroxy-4-pyridinyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 80706680
(2,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804484
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
1-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)pyridin-2-one
CID 75461426
(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 1244172
5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid
CID 60725146
[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone
CID 131680204
(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 103907500
(2,5-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122985
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52525608
(4-methylsulfonylpiperazin-1-yl)-(2-phenoxyphenyl)methanone
CID 51252114

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid (CID 19624124) is 1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid is Cn1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(C(=O)O)n1.
What is the InChIKey of 1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid?
The InChIKey is VJPBAJORJOAQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-13-7-8(9(12-13)11(17)18)10(16)14-3-5-15(6-4-14)21(2,19)20/h7H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid?
1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid has a molecular weight of 316.34 g/mol, XLogP of -1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 19624124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).