1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole

C9H16N3O2S- — CID 129173767

IUPAC1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole
SMILESCc1c(NS(=O)[O-])c(CC(C)C)nn1C
InChIInChI=1S/C9H17N3O2S/c1-6(2)5-8-9(11-15(13)14)7(3)12(4)10-8/h6,11H,5H2,1-4H3,(H,13,14)/p-1
InChIKeyFSTMQWMKYLODBX-UHFFFAOYSA-M
MW230.31 g/mol
LogP1.13
Rot. Bonds4

About 1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole

1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole (PubChem CID 129173767) has the molecular formula C9H16N3O2S- and a molecular weight of 230.31 g/mol. Its IUPAC name is 1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole.

Molecular Properties

Compound Name1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole
PubChem CID129173767
Molecular FormulaC9H16N3O2S-
Molecular Weight230.31 g/mol
Exact Mass230.10
IUPAC Name1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole
SMILESCc1c(NS(=O)[O-])c(CC(C)C)nn1C
InChIInChI=1S/C9H17N3O2S/c1-6(2)5-8-9(11-15(13)14)7(3)12(4)10-8/h6,11H,5H2,1-4H3,(H,13,14)/p-1
InChIKeyFSTMQWMKYLODBX-UHFFFAOYSA-M
XLogP1.13
TPSA69.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-5-[3-(1-methylpiperidin-4-yl)propyl]cyclohepta-1,4,6-triene-1-sulfinamide
CID 129173943
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 58561353
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[[ethyl(methyl)amino]methyl]phenyl]benzenesulfonamide
CID 58561363
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide
CID 58561095
1-[3-(2-hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone
CID 22966457
4-[4-(azepan-4-yl)butyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
CID 129173615
3-methyl-5-(2-methylpropyl)triazol-4-amine
CID 83635419
CID 143951959
CID 143951959
[[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]amino]-hydroxy-[4-[3-(1-methylpiperidin-4-yl)oxypropyl]phenyl]sulfanium
CID 143951948
4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carbaldehyde
CID 83912887
3-N-(1,3,5-trimethylpyrazol-4-yl)butane-2,3-diamine
CID 130573982
1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate
CID 7174454

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole?
The IUPAC name of 1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole (CID 129173767) is 1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole.
What is the SMILES notation for 1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole?
The canonical SMILES for 1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole is Cc1c(NS(=O)[O-])c(CC(C)C)nn1C.
What is the InChIKey of 1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole?
The InChIKey is FSTMQWMKYLODBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N3O2S/c1-6(2)5-8-9(11-15(13)14)7(3)12(4)10-8/h6,11H,5H2,1-4H3,(H,13,14)/p-1.
What are the key properties of 1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole?
1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole has a molecular weight of 230.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-(2-methylpropyl)-4-(sulfinatoamino)pyrazole is sourced from PubChem (CID 129173767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).