1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol

C13H22N4O3 — CID 106188286

IUPAC1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol
SMILESCC(C)=CCNCC(O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H22N4O3/c1-9(2)5-6-14-7-12(18)8-16-11(4)13(17(19)20)10(3)15-16/h5,12,14,18H,6-8H2,1-4H3
InChIKeyOCZKFXKNCHFWPV-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.32
Rot. Bonds7

About 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol

1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol (PubChem CID 106188286) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol
PubChem CID106188286
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol
SMILESCC(C)=CCNCC(O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H22N4O3/c1-9(2)5-6-14-7-12(18)8-16-11(4)13(17(19)20)10(3)15-16/h5,12,14,18H,6-8H2,1-4H3
InChIKeyOCZKFXKNCHFWPV-UHFFFAOYSA-N
XLogP1.32
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,2-diol
CID 66168892
4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]butan-2-ol
CID 64912073
1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 63946255
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
CID 104760383
2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol
CID 65313152
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(pentan-3-ylamino)propan-2-ol
CID 63944874
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(1-methylcyclopentyl)amino]propan-2-ol
CID 63944681
2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 63944877
1-(cyclopentyloxyamino)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 83231815
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde
CID 45157282
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol?
The IUPAC name of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol (CID 106188286) is 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol.
What is the SMILES notation for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol?
The canonical SMILES for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol is CC(C)=CCNCC(O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol?
The InChIKey is OCZKFXKNCHFWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-9(2)5-6-14-7-12(18)8-16-11(4)13(17(19)20)10(3)15-16/h5,12,14,18H,6-8H2,1-4H3.
What are the key properties of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol?
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol has a molecular weight of 282.34 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol is sourced from PubChem (CID 106188286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).