2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol

C11H20N4O3 — CID 66019630

IUPAC2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol
SMILESCCCc1nn(C)c(NCC(C)CO)c1[N+](=O)[O-]
InChIInChI=1S/C11H20N4O3/c1-4-5-9-10(15(17)18)11(14(3)13-9)12-6-8(2)7-16/h8,12,16H,4-7H2,1-3H3
InChIKeyVGKXIDNOVNYULE-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.32
Rot. Bonds7

About 2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol

2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol (PubChem CID 66019630) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol
PubChem CID66019630
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol
SMILESCCCc1nn(C)c(NCC(C)CO)c1[N+](=O)[O-]
InChIInChI=1S/C11H20N4O3/c1-4-5-9-10(15(17)18)11(14(3)13-9)12-6-8(2)7-16/h8,12,16H,4-7H2,1-3H3
InChIKeyVGKXIDNOVNYULE-UHFFFAOYSA-N
XLogP1.32
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974
4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
CID 82013145
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
CID 106191284
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
CID 66016089
N-methyl-2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
CID 66018839
2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
CID 106277719
N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018276
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide
CID 66019999
3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
CID 83093739

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol?
The IUPAC name of 2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol (CID 66019630) is 2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol.
What is the SMILES notation for 2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol?
The canonical SMILES for 2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol is CCCc1nn(C)c(NCC(C)CO)c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol?
The InChIKey is VGKXIDNOVNYULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-4-5-9-10(15(17)18)11(14(3)13-9)12-6-8(2)7-16/h8,12,16H,4-7H2,1-3H3.
What are the key properties of 2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol?
2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol has a molecular weight of 256.31 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 2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol is sourced from PubChem (CID 66019630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).