2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide

C12H21N5O4 — CID 63944877

IUPAC2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)NCC(O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H21N5O4/c1-7-11(17(20)21)9(3)16(15-7)6-10(18)5-14-8(2)12(19)13-4/h8,10,14,18H,5-6H2,1-4H3,(H,13,19)
InChIKeyFKXPBYRHNGBCJG-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.51
Rot. Bonds7

About 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide

2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide (PubChem CID 63944877) has the molecular formula C12H21N5O4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide
PubChem CID63944877
Molecular FormulaC12H21N5O4
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Name2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)NCC(O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H21N5O4/c1-7-11(17(20)21)9(3)16(15-7)6-10(18)5-14-8(2)12(19)13-4/h8,10,14,18H,5-6H2,1-4H3,(H,13,19)
InChIKeyFKXPBYRHNGBCJG-UHFFFAOYSA-N
XLogP-0.51
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.51
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

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
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-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
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-(3-methylbut-2-enylamino)propan-2-ol
CID 106188286
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(1-methylcyclopentyl)amino]propan-2-ol
CID 63944681
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
CID 104760383
1-(cyclopentyloxyamino)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 83231815
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide
CID 103770858

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide (CID 63944877) is 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide is CNC(=O)C(C)NCC(O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide?
The InChIKey is FKXPBYRHNGBCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4/c1-7-11(17(20)21)9(3)16(15-7)6-10(18)5-14-8(2)12(19)13-4/h8,10,14,18H,5-6H2,1-4H3,(H,13,19).
What are the key properties of 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide?
2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide has a molecular weight of 299.33 g/mol, XLogP of -0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide is sourced from PubChem (CID 63944877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).