1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol

C11H18N4O5S — CID 60908593

IUPAC1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C11H18N4O5S/c16-11(8-14-7-10(5-13-14)15(17)18)6-12-9-1-3-21(19,20)4-2-9/h5,7,9,11-12,16H,1-4,6,8H2
InChIKeyONRJWWSCBDTYMD-UHFFFAOYSA-N
MW318.36 g/mol
LogP-0.68
Rot. Bonds6

About 1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol

1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 60908593) has the molecular formula C11H18N4O5S and a molecular weight of 318.36 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID60908593
Molecular FormulaC11H18N4O5S
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C11H18N4O5S/c16-11(8-14-7-10(5-13-14)15(17)18)6-12-9-1-3-21(19,20)4-2-9/h5,7,9,11-12,16H,1-4,6,8H2
InChIKeyONRJWWSCBDTYMD-UHFFFAOYSA-N
XLogP-0.68
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 60908593) is 1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol is O=[N+]([O-])c1cnn(CC(O)CNC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is ONRJWWSCBDTYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O5S/c16-11(8-14-7-10(5-13-14)15(17)18)6-12-9-1-3-21(19,20)4-2-9/h5,7,9,11-12,16H,1-4,6,8H2.
What are the key properties of 1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 318.36 g/mol, XLogP of -0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 60908593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).