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

C14H23IN4O3 — CID 90425522

IUPAC2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1I
InChIInChI=1S/C14H23IN4O3/c1-17(6-7-18(2)14(20)21)9-11-10-19(16-13(11)15)12-5-3-4-8-22-12/h10,12H,3-9H2,1-2H3,(H,20,21)
InChIKeyPBAKESUGXCCHSL-UHFFFAOYSA-N
MW422.27 g/mol
LogP2.23
Rot. Bonds6

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

2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 90425522) has the molecular formula C14H23IN4O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
PubChem CID90425522
Molecular FormulaC14H23IN4O3
Molecular Weight422.27 g/mol
Exact Mass422.08
IUPAC Name2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1I
InChIInChI=1S/C14H23IN4O3/c1-17(6-7-18(2)14(20)21)9-11-10-19(16-13(11)15)12-5-3-4-8-22-12/h10,12H,3-9H2,1-2H3,(H,20,21)
InChIKeyPBAKESUGXCCHSL-UHFFFAOYSA-N
XLogP2.23
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
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]ethyl-methylcarbamic acid?
The IUPAC name of 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (CID 90425522) is 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is CN(CCN(C)C(=O)O)Cc1cn(C2CCCCO2)nc1I.
What is the InChIKey of 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The InChIKey is PBAKESUGXCCHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IN4O3/c1-17(6-7-18(2)14(20)21)9-11-10-19(16-13(11)15)12-5-3-4-8-22-12/h10,12H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
2-[[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 422.27 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 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]ethyl-methylcarbamic acid is sourced from PubChem (CID 90425522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).