tert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate

C12H14ClN3O2 — CID 170012545

IUPACtert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn2c(Cl)ccc2c1
InChIInChI=1S/C12H14ClN3O2/c1-12(2,3)18-11(17)15-8-6-9-4-5-10(13)16(9)14-7-8/h4-7H,1-3H3,(H,15,17)
InChIKeyAIPKIOYIBJKIEN-UHFFFAOYSA-N
MW267.72 g/mol
LogP3.33
Rot. Bonds1

About tert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate

tert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate (PubChem CID 170012545) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is tert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate
PubChem CID170012545
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Nametert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn2c(Cl)ccc2c1
InChIInChI=1S/C12H14ClN3O2/c1-12(2,3)18-11(17)15-8-6-9-4-5-10(13)16(9)14-7-8/h4-7H,1-3H3,(H,15,17)
InChIKeyAIPKIOYIBJKIEN-UHFFFAOYSA-N
XLogP3.33
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-(1-ethylpyrazol-4-yl)carbamate
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tert-butyl N-(2H-pyridin-2-id-5-yl)carbamate;yttrium
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tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate
CID 166844908
2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid
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tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate
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tert-butyl N-(3-bromopyrazolo[1,5-a]pyridin-5-yl)carbamate
CID 90175973
tert-butyl N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]carbamate
CID 65143031

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate (CID 170012545) is tert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate is CC(C)(C)OC(=O)Nc1cnn2c(Cl)ccc2c1.
What is the InChIKey of tert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate?
The InChIKey is AIPKIOYIBJKIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-12(2,3)18-11(17)15-8-6-9-4-5-10(13)16(9)14-7-8/h4-7H,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate?
tert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate has a molecular weight of 267.72 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate is sourced from PubChem (CID 170012545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).