5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide

C12H22N4O3S — CID 106072521

IUPAC5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]nc(CNC(C)C)c1S(=O)(=O)NC1CCOC1
InChIInChI=1S/C12H22N4O3S/c1-8(2)13-6-11-12(9(3)14-15-11)20(17,18)16-10-4-5-19-7-10/h8,10,13,16H,4-7H2,1-3H3,(H,14,15)
InChIKeyXKRYJVDRHQAHHF-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.28
Rot. Bonds6

About 5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide

5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide (PubChem CID 106072521) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide
PubChem CID106072521
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Name5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]nc(CNC(C)C)c1S(=O)(=O)NC1CCOC1
InChIInChI=1S/C12H22N4O3S/c1-8(2)13-6-11-12(9(3)14-15-11)20(17,18)16-10-4-5-19-7-10/h8,10,13,16H,4-7H2,1-3H3,(H,14,15)
InChIKeyXKRYJVDRHQAHHF-UHFFFAOYSA-N
XLogP0.28
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-3-(methylaminomethyl)-N-(oxan-3-yl)-1H-pyrazole-4-sulfonamide
CID 106065204
N-(1-methoxypropan-2-yl)-5-methyl-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide
CID 106057161
5-methyl-N-(2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide
CID 106077898
5-methyl-3-(methylaminomethyl)-N-(3-methylcyclobutyl)-1H-pyrazole-4-sulfonamide
CID 113467562
N-(oxolan-3-yl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106072385
3-(aminomethyl)-5-methyl-N-(4-methylsulfanylcyclohexyl)-1H-pyrazole-4-sulfonamide
CID 106090808
3-(hydroxymethyl)-5-methyl-N-(thian-4-yl)-1H-pyrazole-4-sulfonamide
CID 114135603
3-[(cyclopropylamino)methyl]-N-(2-methoxypropyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 102701655
N,5-dimethyl-3-(methylaminomethyl)-N-(oxolan-3-yl)-1H-pyrazole-4-sulfonamide
CID 82745524
3-[(cyclopropylamino)methyl]-5-methyl-N-(1-methylsulfanylbutan-2-yl)-1H-pyrazole-4-sulfonamide
CID 106084016
N-(2,2-dimethylcyclohexyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide
CID 106071371
3-(aminomethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-4-sulfonamide
CID 106091380

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of 5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide (CID 106072521) is 5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide is Cc1[nH]nc(CNC(C)C)c1S(=O)(=O)NC1CCOC1.
What is the InChIKey of 5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is XKRYJVDRHQAHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-8(2)13-6-11-12(9(3)14-15-11)20(17,18)16-10-4-5-19-7-10/h8,10,13,16H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide?
5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 302.40 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106072521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).