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

C14H23IN4O3 — CID 90461090

IUPAC2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid
SMILESCN(CCNCCc1cn(C2CCCCO2)nc1I)C(=O)O
InChIInChI=1S/C14H23IN4O3/c1-18(14(20)21)8-7-16-6-5-11-10-19(17-13(11)15)12-4-2-3-9-22-12/h10,12,16H,2-9H2,1H3,(H,20,21)
InChIKeyJTTOVXSLISAOBW-UHFFFAOYSA-N
MW422.27 g/mol
LogP1.93
Rot. Bonds7

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

2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid (PubChem CID 90461090) has the molecular formula C14H23IN4O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid
PubChem CID90461090
Molecular FormulaC14H23IN4O3
Molecular Weight422.27 g/mol
Exact Mass422.08
IUPAC Name2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid
SMILESCN(CCNCCc1cn(C2CCCCO2)nc1I)C(=O)O
InChIInChI=1S/C14H23IN4O3/c1-18(14(20)21)8-7-16-6-5-11-10-19(17-13(11)15)12-4-2-3-9-22-12/h10,12,16H,2-9H2,1H3,(H,20,21)
InChIKeyJTTOVXSLISAOBW-UHFFFAOYSA-N
XLogP1.93
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl N-tert-butyl-N-methylcarbamate
CID 140658094
tert-butyl N-[2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]carbamate
CID 140775204
tert-butyl N-[2-[[3-iodo-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
CID 90461440
2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 175785132
tert-butyl N-[2-[2-[3-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-methylcarbamate
CID 141424758
2-[[6-fluoro-1-(oxan-2-yl)indazol-4-yl]methylamino]ethyl-methylcarbamic acid
CID 71272452
N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide
CID 129210554
4-[(4-methylpiperazin-1-yl)methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid
CID 154998873
2-[[3-[(3R)-3-cyclohexylperoxy-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 175333388
2-[[3-[3-[ethyl(methyl)carbamoyl]-4,4-dimethyl-5-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 118963079
3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid
CID 129390500
tert-butyl N-[2-[2-[4-(3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl)-1-(oxan-2-yl)pyrazol-3-yl]ethylamino]ethyl]-N-methylcarbamate
CID 141424744

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid?
The IUPAC name of 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid (CID 90461090) is 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid is CN(CCNCCc1cn(C2CCCCO2)nc1I)C(=O)O.
What is the InChIKey of 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid?
The InChIKey is JTTOVXSLISAOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IN4O3/c1-18(14(20)21)8-7-16-6-5-11-10-19(17-13(11)15)12-4-2-3-9-22-12/h10,12,16H,2-9H2,1H3,(H,20,21).
What are the key properties of 2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid?
2-[2-[3-iodo-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl-methylcarbamic acid has a molecular weight of 422.27 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 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]ethyl-methylcarbamic acid is sourced from PubChem (CID 90461090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).