1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol

C13H22N4O4 — CID 63946255

IUPAC1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1nn(CC(O)CNCC(O)C2CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-8-13(17(20)21)9(2)16(15-8)7-11(18)5-14-6-12(19)10-3-4-10/h10-12,14,18-19H,3-7H2,1-2H3
InChIKeyPTLWIIYEQOLYJK-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.13
Rot. Bonds8

About 1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol

1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 63946255) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
PubChem CID63946255
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1nn(CC(O)CNCC(O)C2CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-8-13(17(20)21)9(2)16(15-8)7-11(18)5-14-6-12(19)10-3-4-10/h10-12,14,18-19H,3-7H2,1-2H3
InChIKeyPTLWIIYEQOLYJK-UHFFFAOYSA-N
XLogP0.13
TPSA113.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.13
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

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
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-(3-methylbut-2-enylamino)propan-2-ol
CID 106188286
1-(cyclopentyloxyamino)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 83231815
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
CID 104760383
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)-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-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol (CID 63946255) is 1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol is Cc1nn(CC(O)CNCC(O)C2CC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is PTLWIIYEQOLYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-8-13(17(20)21)9(2)16(15-8)7-11(18)5-14-6-12(19)10-3-4-10/h10-12,14,18-19H,3-7H2,1-2H3.
What are the key properties of 1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol?
1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 298.34 g/mol, XLogP of 0.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 63946255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).