[4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate

C24H27ClN6O4S2 — CID 11444411

IUPAC[4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCCn1ncc(C(=O)c2c(C)c(C)nn2Cc2c(Cl)nn(C)c2SC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27ClN6O4S2/c1-7-30-23(35-37(33,34)17-10-8-14(2)9-11-17)18(12-26-30)21(32)20-15(3)16(4)27-31(20)13-19-22(25)28-29(5)24(19)36-6/h8-12H,7,13H2,1-6H3
InChIKeyDXUFTYDKNYMCQN-UHFFFAOYSA-N
MW563.11 g/mol
LogP4.18
Rot. Bonds9

About [4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate

[4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 11444411) has the molecular formula C24H27ClN6O4S2 and a molecular weight of 563.11 g/mol. Its IUPAC name is [4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate
PubChem CID11444411
Molecular FormulaC24H27ClN6O4S2
Molecular Weight563.11 g/mol
Exact Mass562.12
IUPAC Name[4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCCn1ncc(C(=O)c2c(C)c(C)nn2Cc2c(Cl)nn(C)c2SC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27ClN6O4S2/c1-7-30-23(35-37(33,34)17-10-8-14(2)9-11-17)18(12-26-30)21(32)20-15(3)16(4)27-31(20)13-19-22(25)28-29(5)24(19)36-6/h8-12H,7,13H2,1-6H3
InChIKeyDXUFTYDKNYMCQN-UHFFFAOYSA-N
XLogP4.18
TPSA113.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.11
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 15278477
[1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 54372596
[1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 59125839
[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
CID 23363321
[1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 59961830
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate
CID 54563699
(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanone
CID 115803927
(4-methylphenyl)sulfonyl 4-chloro-1,3-dimethylpyrazole-5-carboxylate
CID 153210032
[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54208470
(1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54498997
methyl 4-[(4-chlorophenyl)sulfonylamino]-1-ethyl-3-methylpyrazole-5-carboxylate
CID 42555751
1-ethyl-5-methoxypyrazole-4-carboxamide
CID 135349343

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate (CID 11444411) is [4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate is CCn1ncc(C(=O)c2c(C)c(C)nn2Cc2c(Cl)nn(C)c2SC)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate?
The InChIKey is DXUFTYDKNYMCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O4S2/c1-7-30-23(35-37(33,34)17-10-8-14(2)9-11-17)18(12-26-30)21(32)20-15(3)16(4)27-31(20)13-19-22(25)28-29(5)24(19)36-6/h8-12H,7,13H2,1-6H3.
What are the key properties of [4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate?
[4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 563.11 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11444411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).