N-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide

C12H14ClN3O3S — CID 62062450

IUPACN-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C12H14ClN3O3S/c1-7-12(8(2)16(3)14-7)20(18,19)15-10-6-9(13)4-5-11(10)17/h4-6,15,17H,1-3H3
InChIKeyBMNCLMQADJLFQF-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.20
Rot. Bonds3

About N-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide

N-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 62062450) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID62062450
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC NameN-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C12H14ClN3O3S/c1-7-12(8(2)16(3)14-7)20(18,19)15-10-6-9(13)4-5-11(10)17/h4-6,15,17H,1-3H3
InChIKeyBMNCLMQADJLFQF-UHFFFAOYSA-N
XLogP2.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide (CID 62062450) is N-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)Nc1cc(Cl)ccc1O.
What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is BMNCLMQADJLFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-7-12(8(2)16(3)14-7)20(18,19)15-10-6-9(13)4-5-11(10)17/h4-6,15,17H,1-3H3.
What are the key properties of N-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
N-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 315.78 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 62062450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).