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

C13H21IN4O3 — CID 90424903

IUPAC2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethylcarbamic acid
SMILESCN(CCNC(=O)O)Cc1cn(C2CCCCO2)nc1I
InChIInChI=1S/C13H21IN4O3/c1-17(6-5-15-13(19)20)8-10-9-18(16-12(10)14)11-4-2-3-7-21-11/h9,11,15H,2-8H2,1H3,(H,19,20)
InChIKeyHQCZYHPYIINBET-UHFFFAOYSA-N
MW408.24 g/mol
LogP1.89
Rot. Bonds6

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

2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethylcarbamic acid (PubChem CID 90424903) has the molecular formula C13H21IN4O3 and a molecular weight of 408.24 g/mol. Its IUPAC name is 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethylcarbamic acid
PubChem CID90424903
Molecular FormulaC13H21IN4O3
Molecular Weight408.24 g/mol
Exact Mass408.07
IUPAC Name2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethylcarbamic acid
SMILESCN(CCNC(=O)O)Cc1cn(C2CCCCO2)nc1I
InChIInChI=1S/C13H21IN4O3/c1-17(6-5-15-13(19)20)8-10-9-18(16-12(10)14)11-4-2-3-7-21-11/h9,11,15H,2-8H2,1H3,(H,19,20)
InChIKeyHQCZYHPYIINBET-UHFFFAOYSA-N
XLogP1.89
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethylcarbamic acid?
The IUPAC name of 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethylcarbamic acid (CID 90424903) is 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethylcarbamic acid.
What is the SMILES notation for 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethylcarbamic acid?
The canonical SMILES for 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethylcarbamic acid is CN(CCNC(=O)O)Cc1cn(C2CCCCO2)nc1I.
What is the InChIKey of 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethylcarbamic acid?
The InChIKey is HQCZYHPYIINBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN4O3/c1-17(6-5-15-13(19)20)8-10-9-18(16-12(10)14)11-4-2-3-7-21-11/h9,11,15H,2-8H2,1H3,(H,19,20).
What are the key properties of 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethylcarbamic acid?
2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethylcarbamic acid has a molecular weight of 408.24 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethylcarbamic acid is sourced from PubChem (CID 90424903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).