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

C13H22ClN3O3S — CID 65395941

IUPAC3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
SMILESCC(C)c1[nH]nc(C(=O)NCC(C)C(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H22ClN3O3S/c1-7(2)9(5)6-15-13(18)11-12(21(14,19)20)10(8(3)4)16-17-11/h7-9H,6H2,1-5H3,(H,15,18)(H,16,17)
InChIKeyILRSMMNEPIAQPK-UHFFFAOYSA-N
MW335.86 g/mol
LogP2.48
Rot. Bonds6

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

3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65395941) has the molecular formula C13H22ClN3O3S and a molecular weight of 335.86 g/mol. Its IUPAC name is 3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
PubChem CID65395941
Molecular FormulaC13H22ClN3O3S
Molecular Weight335.86 g/mol
Exact Mass335.11
IUPAC Name3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
SMILESCC(C)c1[nH]nc(C(=O)NCC(C)C(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H22ClN3O3S/c1-7(2)9(5)6-15-13(18)11-12(21(14,19)20)10(8(3)4)16-17-11/h7-9H,6H2,1-5H3,(H,15,18)(H,16,17)
InChIKeyILRSMMNEPIAQPK-UHFFFAOYSA-N
XLogP2.48
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65396132
3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65369045
3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368308
3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368456
3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65397766
5-ethyl-3-(2,3,3-trimethylbutylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 83145354
4-amino-N-(2,3-dimethylbutyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 64570786
5-cyclopropyl-N-(2,3-dimethylbutyl)-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65382203
3-(2,2-difluoroethylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 113304100
3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65372701
3-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65396865
3-(piperidine-1-carbonyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65367147

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride (CID 65395941) is 3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride is CC(C)c1[nH]nc(C(=O)NCC(C)C(C)C)c1S(=O)(=O)Cl.
What is the InChIKey of 3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is ILRSMMNEPIAQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O3S/c1-7(2)9(5)6-15-13(18)11-12(21(14,19)20)10(8(3)4)16-17-11/h7-9H,6H2,1-5H3,(H,15,18)(H,16,17).
What are the key properties of 3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 335.86 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65395941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).