3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol

C11H18N4O4 — CID 66006120

IUPAC3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNCC2CC(O)C2)c1
InChIInChI=1S/C11H18N4O4/c16-10-1-8(2-10)3-12-5-11(17)7-14-6-9(4-13-14)15(18)19/h4,6,8,10-12,16-17H,1-3,5,7H2
InChIKeyOREJWRKZKGSYCN-UHFFFAOYSA-N
MW270.29 g/mol
LogP-0.49
Rot. Bonds7

About 3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol

3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol (PubChem CID 66006120) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol
PubChem CID66006120
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNCC2CC(O)C2)c1
InChIInChI=1S/C11H18N4O4/c16-10-1-8(2-10)3-12-5-11(17)7-14-6-9(4-13-14)15(18)19/h4,6,8,10-12,16-17H,1-3,5,7H2
InChIKeyOREJWRKZKGSYCN-UHFFFAOYSA-N
XLogP-0.49
TPSA113.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.49
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

1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 114545822
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792
1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60897516
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226237
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60908593
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol
CID 61039617

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol (CID 66006120) is 3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol is O=[N+]([O-])c1cnn(CC(O)CNCC2CC(O)C2)c1.
What is the InChIKey of 3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol?
The InChIKey is OREJWRKZKGSYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c16-10-1-8(2-10)3-12-5-11(17)7-14-6-9(4-13-14)15(18)19/h4,6,8,10-12,16-17H,1-3,5,7H2.
What are the key properties of 3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol?
3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol has a molecular weight of 270.29 g/mol, XLogP of -0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 66006120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).