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

C11H18ClN3O3S — CID 65368456

IUPAC3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
SMILESCCN(CC)C(=O)c1n[nH]c(C(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C11H18ClN3O3S/c1-5-15(6-2)11(16)9-10(19(12,17)18)8(7(3)4)13-14-9/h7H,5-6H2,1-4H3,(H,13,14)
InChIKeyNMWKLHDIKDKQSX-UHFFFAOYSA-N
MW307.80 g/mol
LogP1.94
Rot. Bonds5

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

3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65368456) has the molecular formula C11H18ClN3O3S and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
PubChem CID65368456
Molecular FormulaC11H18ClN3O3S
Molecular Weight307.80 g/mol
Exact Mass307.08
IUPAC Name3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
SMILESCCN(CC)C(=O)c1n[nH]c(C(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C11H18ClN3O3S/c1-5-15(6-2)11(16)9-10(19(12,17)18)8(7(3)4)13-14-9/h7H,5-6H2,1-4H3,(H,13,14)
InChIKeyNMWKLHDIKDKQSX-UHFFFAOYSA-N
XLogP1.94
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65372701
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
3-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65396865
3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368308
3-[butan-2-yl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride
CID 65370725
hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 65374508
3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65371867
3-(piperidine-1-carbonyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65367147
3-[cyclobutylmethyl(ethyl)carbamoyl]-5-ethyl-1H-pyrazole-4-sulfonyl chloride
CID 107402583
3-(morpholine-4-carbonyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65370256
3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65397766

Frequently Asked Questions

What is the IUPAC name of 3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride (CID 65368456) is 3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride is CCN(CC)C(=O)c1n[nH]c(C(C)C)c1S(=O)(=O)Cl.
What is the InChIKey of 3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is NMWKLHDIKDKQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O3S/c1-5-15(6-2)11(16)9-10(19(12,17)18)8(7(3)4)13-14-9/h7H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 307.80 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65368456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).