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

C12H20ClN3O3S — CID 65369045

IUPAC3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
SMILESCCCCCNC(=O)c1n[nH]c(C(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C12H20ClN3O3S/c1-4-5-6-7-14-12(17)10-11(20(13,18)19)9(8(2)3)15-16-10/h8H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyCQMJPFRIGQCRQF-UHFFFAOYSA-N
MW321.83 g/mol
LogP2.38
Rot. Bonds7

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

3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65369045) has the molecular formula C12H20ClN3O3S and a molecular weight of 321.83 g/mol. Its IUPAC name is 3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
PubChem CID65369045
Molecular FormulaC12H20ClN3O3S
Molecular Weight321.83 g/mol
Exact Mass321.09
IUPAC Name3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
SMILESCCCCCNC(=O)c1n[nH]c(C(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C12H20ClN3O3S/c1-4-5-6-7-14-12(17)10-11(20(13,18)19)9(8(2)3)15-16-10/h8H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyCQMJPFRIGQCRQF-UHFFFAOYSA-N
XLogP2.38
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368308
N-butyl-5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65373634
3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65395941
3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368456
3-(2,3-dimethylbutylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65396132
3-(2-ethoxyethylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65371335
3-(2,2-difluoroethylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 113304100
5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65370769
3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65372701
4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide
CID 19508407
pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65382504
5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 65398721

Frequently Asked Questions

What is the IUPAC name of 3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride (CID 65369045) is 3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride is CCCCCNC(=O)c1n[nH]c(C(C)C)c1S(=O)(=O)Cl.
What is the InChIKey of 3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is CQMJPFRIGQCRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O3S/c1-4-5-6-7-14-12(17)10-11(20(13,18)19)9(8(2)3)15-16-10/h8H,4-7H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 321.83 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65369045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).