N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide

C8H13N3O3S — CID 61037227

IUPACN-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1cn[nH]c1
InChIInChI=1S/C8H13N3O3S/c1-15(13,14)4-2-3-9-8(12)7-5-10-11-6-7/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)
InChIKeyKVYQWDJYXWSVNH-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.43
Rot. Bonds5

About N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide

N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide (PubChem CID 61037227) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide
PubChem CID61037227
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC NameN-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1cn[nH]c1
InChIInChI=1S/C8H13N3O3S/c1-15(13,14)4-2-3-9-8(12)7-5-10-11-6-7/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)
InChIKeyKVYQWDJYXWSVNH-UHFFFAOYSA-N
XLogP-0.43
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.43
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide (CID 61037227) is N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide is CS(=O)(=O)CCCNC(=O)c1cn[nH]c1.
What is the InChIKey of N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide?
The InChIKey is KVYQWDJYXWSVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-15(13,14)4-2-3-9-8(12)7-5-10-11-6-7/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11).
What are the key properties of N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide?
N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide has a molecular weight of 231.28 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 61037227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).