3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride

C11H18ClN3O3S — CID 65368759

IUPAC3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
SMILESCCCc1[nH]nc(C(=O)NC(C)CC)c1S(=O)(=O)Cl
InChIInChI=1S/C11H18ClN3O3S/c1-4-6-8-10(19(12,17)18)9(15-14-8)11(16)13-7(3)5-2/h7H,4-6H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyCPZWLWZNNGKIDG-UHFFFAOYSA-N
MW307.80 g/mol
LogP1.82
Rot. Bonds6

About 3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride

3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65368759) has the molecular formula C11H18ClN3O3S and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
PubChem CID65368759
Molecular FormulaC11H18ClN3O3S
Molecular Weight307.80 g/mol
Exact Mass307.08
IUPAC Name3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
SMILESCCCc1[nH]nc(C(=O)NC(C)CC)c1S(=O)(=O)Cl
InChIInChI=1S/C11H18ClN3O3S/c1-4-6-8-10(19(12,17)18)9(15-14-8)11(16)13-7(3)5-2/h7H,4-6H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyCPZWLWZNNGKIDG-UHFFFAOYSA-N
XLogP1.82
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride (CID 65368759) is 3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride is CCCc1[nH]nc(C(=O)NC(C)CC)c1S(=O)(=O)Cl.
What is the InChIKey of 3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is CPZWLWZNNGKIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O3S/c1-4-6-8-10(19(12,17)18)9(15-14-8)11(16)13-7(3)5-2/h7H,4-6H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride?
3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 307.80 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65368759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).