tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine

C17H21ClI2N6O2 — CID 161346110

IUPACtert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(I)nn2)CC1.Clc1ccc(I)nn1
InChIInChI=1S/C13H19IN4O2.C4H2ClIN2/c1-13(2,3)20-12(19)18-8-6-17(7-9-18)11-5-4-10(14)15-16-11;5-3-1-2-4(6)8-7-3/h4-5H,6-9H2,1-3H3;1-2H
InChIKeyVNHRDNZCLZAKMP-UHFFFAOYSA-N
MW630.66 g/mol
LogP3.87
Rot. Bonds1

About tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine

tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine (PubChem CID 161346110) has the molecular formula C17H21ClI2N6O2 and a molecular weight of 630.66 g/mol. Its IUPAC name is tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine.

Molecular Properties

Compound Nametert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine
PubChem CID161346110
Molecular FormulaC17H21ClI2N6O2
Molecular Weight630.66 g/mol
Exact Mass629.95
IUPAC Nametert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(I)nn2)CC1.Clc1ccc(I)nn1
InChIInChI=1S/C13H19IN4O2.C4H2ClIN2/c1-13(2,3)20-12(19)18-8-6-17(7-9-18)11-5-4-10(14)15-16-11;5-3-1-2-4(6)8-7-3/h4-5H,6-9H2,1-3H3;1-2H
InChIKeyVNHRDNZCLZAKMP-UHFFFAOYSA-N
XLogP3.87
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.66
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 99978985
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CID 175623819
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CID 59277172
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
CID 166545921
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
tert-butyl 4-(5,6-dimethylpyridazin-3-yl)piperazine-1-carboxylate;ethane
CID 143735501
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CID 166460288
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
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tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 137481317
prop-2-enyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine?
The IUPAC name of tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine (CID 161346110) is tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine.
What is the SMILES notation for tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine?
The canonical SMILES for tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine is CC(C)(C)OC(=O)N1CCN(c2ccc(I)nn2)CC1.Clc1ccc(I)nn1.
What is the InChIKey of tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine?
The InChIKey is VNHRDNZCLZAKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN4O2.C4H2ClIN2/c1-13(2,3)20-12(19)18-8-6-17(7-9-18)11-5-4-10(14)15-16-11;5-3-1-2-4(6)8-7-3/h4-5H,6-9H2,1-3H3;1-2H.
What are the key properties of tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine?
tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine has a molecular weight of 630.66 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine is sourced from PubChem (CID 161346110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).