3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride

C13H20ClN3O3S — CID 65398616

IUPAC3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
SMILESCc1[nH]nc(C(=O)NC2CCC(C)(C)CC2)c1S(=O)(=O)Cl
InChIInChI=1S/C13H20ClN3O3S/c1-8-11(21(14,19)20)10(17-16-8)12(18)15-9-4-6-13(2,3)7-5-9/h9H,4-7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyIIGDRPGFRQNDRP-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.34
Rot. Bonds3

About 3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride

3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65398616) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
PubChem CID65398616
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Name3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
SMILESCc1[nH]nc(C(=O)NC2CCC(C)(C)CC2)c1S(=O)(=O)Cl
InChIInChI=1S/C13H20ClN3O3S/c1-8-11(21(14,19)20)10(17-16-8)12(18)15-9-4-6-13(2,3)7-5-9/h9H,4-7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyIIGDRPGFRQNDRP-UHFFFAOYSA-N
XLogP2.34
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65370769
3-[cyclopropyl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65371068
N-(4-ethylcyclohexyl)-5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65387454
N-(3,3-dimethylcyclopentyl)-5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 114551581
3-(cyclohexylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65367058
4-amino-N-cyclopentyl-5-methyl-1H-pyrazole-3-carboxamide
CID 62081203
cyclopentyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 65397527
5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 65398721
3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65397766
5-ethyl-3-[(3-methylcyclopentyl)carbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 114551498
3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65367872
3-[cyclopropyl(cyclopropylmethyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65398428

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride (CID 65398616) is 3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride is Cc1[nH]nc(C(=O)NC2CCC(C)(C)CC2)c1S(=O)(=O)Cl.
What is the InChIKey of 3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is IIGDRPGFRQNDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S/c1-8-11(21(14,19)20)10(17-16-8)12(18)15-9-4-6-13(2,3)7-5-9/h9H,4-7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride?
3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 333.84 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65398616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).