2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid

C13H21IN4O3 — CID 90461112

IUPAC2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid
SMILESO=C(O)NCCNCCc1cn(C2CCCCO2)nc1I
InChIInChI=1S/C13H21IN4O3/c14-12-10(4-5-15-6-7-16-13(19)20)9-18(17-12)11-3-1-2-8-21-11/h9,11,15-16H,1-8H2,(H,19,20)
InChIKeyATQUOKVTMAFOJN-UHFFFAOYSA-N
MW408.24 g/mol
LogP1.59
Rot. Bonds7

About 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid

2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid (PubChem CID 90461112) has the molecular formula C13H21IN4O3 and a molecular weight of 408.24 g/mol. Its IUPAC name is 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid
PubChem CID90461112
Molecular FormulaC13H21IN4O3
Molecular Weight408.24 g/mol
Exact Mass408.07
IUPAC Name2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid
SMILESO=C(O)NCCNCCc1cn(C2CCCCO2)nc1I
InChIInChI=1S/C13H21IN4O3/c14-12-10(4-5-15-6-7-16-13(19)20)9-18(17-12)11-3-1-2-8-21-11/h9,11,15-16H,1-8H2,(H,19,20)
InChIKeyATQUOKVTMAFOJN-UHFFFAOYSA-N
XLogP1.59
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid?
The IUPAC name of 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid (CID 90461112) is 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid?
The canonical SMILES for 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid is O=C(O)NCCNCCc1cn(C2CCCCO2)nc1I.
What is the InChIKey of 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid?
The InChIKey is ATQUOKVTMAFOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN4O3/c14-12-10(4-5-15-6-7-16-13(19)20)9-18(17-12)11-3-1-2-8-21-11/h9,11,15-16H,1-8H2,(H,19,20).
What are the key properties of 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid?
2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid has a molecular weight of 408.24 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethylcarbamic acid is sourced from PubChem (CID 90461112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).