N-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C9H18N4O3S — CID 64540635

IUPACN-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCC(N)C(C)O
InChIInChI=1S/C9H18N4O3S/c1-5-9(6(2)13-12-5)17(15,16)11-4-8(10)7(3)14/h7-8,11,14H,4,10H2,1-3H3,(H,12,13)
InChIKeyJWNVXHNPHNOUDK-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.99
Rot. Bonds5

About N-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 64540635) has the molecular formula C9H18N4O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is N-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID64540635
Molecular FormulaC9H18N4O3S
Molecular Weight262.33 g/mol
Exact Mass262.11
IUPAC NameN-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCC(N)C(C)O
InChIInChI=1S/C9H18N4O3S/c1-5-9(6(2)13-12-5)17(15,16)11-4-8(10)7(3)14/h7-8,11,14H,4,10H2,1-3H3,(H,12,13)
InChIKeyJWNVXHNPHNOUDK-UHFFFAOYSA-N
XLogP-0.99
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-4,4-dimethylpentyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 107159005
N-[(2R)-2-(ethylamino)propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide;hydrochloride
CID 120664979
N-(2-amino-3-hydroxybutyl)-2,4,6-trimethylbenzenesulfonamide
CID 64540008
3,5-dimethyl-N-(2-piperidin-1-ylpropyl)-1H-pyrazole-4-sulfonamide
CID 61018075
N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43420752
N-[(2R)-1-hydroxypropan-2-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 79027745
N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 65033381
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-N,N-dimethylacetamide
CID 43215038
3,5-dimethyl-N-(3-methylsulfanylbutyl)-1H-pyrazole-4-sulfonamide
CID 115901933
N-[2-(2-bromoethyl)pentyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 106118418
N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43091242
N-[4-(1-hydroxyethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43417190

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 64540635) is N-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)NCC(N)C(C)O.
What is the InChIKey of N-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is JWNVXHNPHNOUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O3S/c1-5-9(6(2)13-12-5)17(15,16)11-4-8(10)7(3)14/h7-8,11,14H,4,10H2,1-3H3,(H,12,13).
What are the key properties of N-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 262.33 g/mol, XLogP of -0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-hydroxybutyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 64540635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).