3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine

C7H14N4O2 — CID 151265723

IUPAC3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine
SMILESCC(C)n1nc(COO)c(N)c1N
InChIInChI=1S/C7H14N4O2/c1-4(2)11-7(9)6(8)5(10-11)3-13-12/h4,12H,3,8-9H2,1-2H3
InChIKeyNVHKDUIYODPVLW-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.62
Rot. Bonds3

About 3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine

3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine (PubChem CID 151265723) has the molecular formula C7H14N4O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine.

Molecular Properties

Compound Name3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine
PubChem CID151265723
Molecular FormulaC7H14N4O2
Molecular Weight186.21 g/mol
Exact Mass186.11
IUPAC Name3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine
SMILESCC(C)n1nc(COO)c(N)c1N
InChIInChI=1S/C7H14N4O2/c1-4(2)11-7(9)6(8)5(10-11)3-13-12/h4,12H,3,8-9H2,1-2H3
InChIKeyNVHKDUIYODPVLW-UHFFFAOYSA-N
XLogP0.62
TPSA99.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4,5-diamino-1-isopropyl-1H-pyrazol-3-yl)methanol
CID 9815341
4,5-diamino-1-methyl-1H-pyrazole-3-methanol
CID 10130017
4,5-diamino-1-ethyl-1H-pyrazole-3-methanol
CID 10154169
4,5-Diamino-3-methyl-1H-pyrazole-1-ethanol
CID 10197801
[4-Amino-1-methyl-5-(methylamino)pyrazol-3-yl]methanol
CID 11819275
1-(4,5-Diamino-3-methylpyrazol-1-yl)ethanol
CID 18769496
(3,4-Diamino-1-isopropyl-1H-pyrazol-5-yl)methanol
CID 23298683
(4,5-Diamino-2-propylpyrazol-3-yl)methanol
CID 23298688
(4,5-Diamino-2-methylpyrazol-3-yl)methanol
CID 23298689
(3,4-Diamino-1-ethyl-1H-pyrazol-5-yl)methanol
CID 23298701
(4,5-Diamino-1-tert-butylpyrazol-3-yl)methanol
CID 23496367
(1R)-1-(4,5-diamino-3-methylpyrazol-1-yl)ethanol
CID 89306284

Frequently Asked Questions

What is the IUPAC name of 3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine?
The IUPAC name of 3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine (CID 151265723) is 3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine.
What is the SMILES notation for 3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine?
The canonical SMILES for 3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine is CC(C)n1nc(COO)c(N)c1N.
What is the InChIKey of 3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine?
The InChIKey is NVHKDUIYODPVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2/c1-4(2)11-7(9)6(8)5(10-11)3-13-12/h4,12H,3,8-9H2,1-2H3.
What are the key properties of 3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine?
3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine has a molecular weight of 186.21 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroperoxymethyl)-1-propan-2-ylpyrazole-4,5-diamine is sourced from PubChem (CID 151265723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).