2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol

C9H16N4O4 — CID 66012422

IUPAC2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC(CO)CO
InChIInChI=1S/C9H16N4O4/c1-3-12-9(10-7(4-14)5-15)8(13(16)17)6(2)11-12/h7,10,14-15H,3-5H2,1-2H3
InChIKeySBGMFTRLEUONAW-UHFFFAOYSA-N
MW244.25 g/mol
LogP-0.12
Rot. Bonds6

About 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol

2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol (PubChem CID 66012422) has the molecular formula C9H16N4O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol
PubChem CID66012422
Molecular FormulaC9H16N4O4
Molecular Weight244.25 g/mol
Exact Mass244.12
IUPAC Name2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC(CO)CO
InChIInChI=1S/C9H16N4O4/c1-3-12-9(10-7(4-14)5-15)8(13(16)17)6(2)11-12/h7,10,14-15H,3-5H2,1-2H3
InChIKeySBGMFTRLEUONAW-UHFFFAOYSA-N
XLogP-0.12
TPSA113.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate
CID 66012853
3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol
CID 106186471
2-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)hexane-1,2-diamine
CID 80704894
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropan-1-ol
CID 66013367
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid
CID 66011790
N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 114417991
N-ethyl-2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propanamide
CID 66012011
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methoxypropanoic acid
CID 81078597
1-ethyl-3-methyl-N-[1-(4-methylphenyl)ethyl]-4-nitropyrazol-5-amine
CID 66011430
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
1-ethyl-3-methyl-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)pyrazol-5-amine
CID 66012792
1-ethyl-3-methyl-N-(2-methylbut-3-yn-2-yl)-4-nitropyrazol-5-amine
CID 66013007

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol (CID 66012422) is 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol is CCn1nc(C)c([N+](=O)[O-])c1NC(CO)CO.
What is the InChIKey of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol?
The InChIKey is SBGMFTRLEUONAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4/c1-3-12-9(10-7(4-14)5-15)8(13(16)17)6(2)11-12/h7,10,14-15H,3-5H2,1-2H3.
What are the key properties of 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol?
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol has a molecular weight of 244.25 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol is sourced from PubChem (CID 66012422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).