1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate

C11H18BrN3O2 — CID 174765943

IUPAC1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate
SMILESBrc1cnn(C2CNC2)c1.CC(C)(C)OC=O
InChIInChI=1S/C6H8BrN3.C5H10O2/c7-5-1-9-10(4-5)6-2-8-3-6;1-5(2,3)7-4-6/h1,4,6,8H,2-3H2;4H,1-3H3
InChIKeyKYPNDVKNUMCXMY-UHFFFAOYSA-N
MW304.19 g/mol
LogP1.75
Rot. Bonds2

About 1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate

1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate (PubChem CID 174765943) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate.

Molecular Properties

Compound Name1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate
PubChem CID174765943
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate
SMILESBrc1cnn(C2CNC2)c1.CC(C)(C)OC=O
InChIInChI=1S/C6H8BrN3.C5H10O2/c7-5-1-9-10(4-5)6-2-8-3-6;1-5(2,3)7-4-6/h1,4,6,8H,2-3H2;4H,1-3H3
InChIKeyKYPNDVKNUMCXMY-UHFFFAOYSA-N
XLogP1.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromopyrazol-1-yl)piperidine;tert-butyl formate
CID 174626038
1-(azetidin-3-yl)-4-iodopyrazole;tert-butyl formate
CID 174569695
tert-butyl formate;1-(1-methylpiperidin-4-yl)pyrazol-4-amine
CID 166113731
tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 164920599
4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole
CID 155895053
2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal
CID 174545062
4-(4-bromopyrazol-1-yl)-1-methylpiperidine
CID 59599418
4-[(2-methylpropan-2-yl)oxy]-1-pyrrolidin-3-ylpyrazole
CID 117124968
tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine
CID 174819152
(3R,4R)-4-aminopyrrolidin-3-ol;tert-butyl formate
CID 174893952
tert-butyl formate;5-cyclopropyl-1,2-diazabicyclo[2.1.0]penta-2,4-diene
CID 174562233
6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate
CID 174684273

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate?
The IUPAC name of 1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate (CID 174765943) is 1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate.
What is the SMILES notation for 1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate?
The canonical SMILES for 1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate is Brc1cnn(C2CNC2)c1.CC(C)(C)OC=O.
What is the InChIKey of 1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate?
The InChIKey is KYPNDVKNUMCXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3.C5H10O2/c7-5-1-9-10(4-5)6-2-8-3-6;1-5(2,3)7-4-6/h1,4,6,8H,2-3H2;4H,1-3H3.
What are the key properties of 1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate?
1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate has a molecular weight of 304.19 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate is sourced from PubChem (CID 174765943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).