3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride

C11H18ClN3O4S — CID 65368308

IUPAC3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
SMILESCOCCCNC(=O)c1n[nH]c(C(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C11H18ClN3O4S/c1-7(2)8-10(20(12,17)18)9(15-14-8)11(16)13-5-4-6-19-3/h7H,4-6H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyUVKWQAAMXJQDEB-UHFFFAOYSA-N
MW323.80 g/mol
LogP1.23
Rot. Bonds7

About 3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride

3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65368308) has the molecular formula C11H18ClN3O4S and a molecular weight of 323.80 g/mol. Its IUPAC name is 3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
PubChem CID65368308
Molecular FormulaC11H18ClN3O4S
Molecular Weight323.80 g/mol
Exact Mass323.07
IUPAC Name3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
SMILESCOCCCNC(=O)c1n[nH]c(C(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C11H18ClN3O4S/c1-7(2)8-10(20(12,17)18)9(15-14-8)11(16)13-5-4-6-19-3/h7H,4-6H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyUVKWQAAMXJQDEB-UHFFFAOYSA-N
XLogP1.23
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65369045
3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65395941
N-butyl-5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65373634
3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368456
hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 65374508
4-amino-N-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 55033876
3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65397766
5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 65398721
3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride
CID 65368259
3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65398061
3-(2-ethoxyethylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65371335
N-(3-methoxypropyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 47213767

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride (CID 65368308) is 3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride is COCCCNC(=O)c1n[nH]c(C(C)C)c1S(=O)(=O)Cl.
What is the InChIKey of 3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is UVKWQAAMXJQDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O4S/c1-7(2)8-10(20(12,17)18)9(15-14-8)11(16)13-5-4-6-19-3/h7H,4-6H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 323.80 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65368308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).