1-(3-butoxycyclobutyl)-4-iodopyrazole

C11H17IN2O — CID 118086328

IUPAC1-(3-butoxycyclobutyl)-4-iodopyrazole
SMILESCCCCOC1CC(n2cc(I)cn2)C1
InChIInChI=1S/C11H17IN2O/c1-2-3-4-15-11-5-10(6-11)14-8-9(12)7-13-14/h7-8,10-11H,2-6H2,1H3
InChIKeyKQELMSMAHJHRHY-UHFFFAOYSA-N
MW320.17 g/mol
LogP3.01
Rot. Bonds5

About 1-(3-butoxycyclobutyl)-4-iodopyrazole

1-(3-butoxycyclobutyl)-4-iodopyrazole (PubChem CID 118086328) has the molecular formula C11H17IN2O and a molecular weight of 320.17 g/mol. Its IUPAC name is 1-(3-butoxycyclobutyl)-4-iodopyrazole.

Molecular Properties

Compound Name1-(3-butoxycyclobutyl)-4-iodopyrazole
PubChem CID118086328
Molecular FormulaC11H17IN2O
Molecular Weight320.17 g/mol
Exact Mass320.04
IUPAC Name1-(3-butoxycyclobutyl)-4-iodopyrazole
SMILESCCCCOC1CC(n2cc(I)cn2)C1
InChIInChI=1S/C11H17IN2O/c1-2-3-4-15-11-5-10(6-11)14-8-9(12)7-13-14/h7-8,10-11H,2-6H2,1H3
InChIKeyKQELMSMAHJHRHY-UHFFFAOYSA-N
XLogP3.01
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane
CID 126664173
5-butoxy-2-(3-butoxycyclobutyl)oxypyrimidine
CID 90066536
2-(3-butoxycyclobutyl)pyrimidin-5-amine
CID 171578987
4-ethyl-1-(3-fluorocyclobutyl)pyrazole
CID 172592859
3-(4-iodopyrazol-1-yl)azetidine-1-carboxylic acid
CID 66867994
1-(2-bicyclo[2.2.1]heptanyl)-4-iodopyrazole
CID 130494538
2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane
CID 118518407
1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 155626881
butoxycyclobutane
CID 54057236
ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79649106
butyl 3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 67127585
1-(4-butoxyphenyl)-3-[1-(oxolan-3-yl)pyrazol-4-yl]urea
CID 72719654

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxycyclobutyl)-4-iodopyrazole?
The IUPAC name of 1-(3-butoxycyclobutyl)-4-iodopyrazole (CID 118086328) is 1-(3-butoxycyclobutyl)-4-iodopyrazole.
What is the SMILES notation for 1-(3-butoxycyclobutyl)-4-iodopyrazole?
The canonical SMILES for 1-(3-butoxycyclobutyl)-4-iodopyrazole is CCCCOC1CC(n2cc(I)cn2)C1.
What is the InChIKey of 1-(3-butoxycyclobutyl)-4-iodopyrazole?
The InChIKey is KQELMSMAHJHRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O/c1-2-3-4-15-11-5-10(6-11)14-8-9(12)7-13-14/h7-8,10-11H,2-6H2,1H3.
What are the key properties of 1-(3-butoxycyclobutyl)-4-iodopyrazole?
1-(3-butoxycyclobutyl)-4-iodopyrazole has a molecular weight of 320.17 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxycyclobutyl)-4-iodopyrazole is sourced from PubChem (CID 118086328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).