tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate

C15H20ClN5O2 — CID 167081155

IUPACtert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3cc(Cl)nnc3[nH]2)CC1
InChIInChI=1S/C15H20ClN5O2/c1-15(2,3)23-14(22)21-6-4-20(5-7-21)12-9-10-8-11(16)18-19-13(10)17-12/h8-9H,4-7H2,1-3H3,(H,17,19)
InChIKeyKJCKUPKDBMFPDM-UHFFFAOYSA-N
MW337.81 g/mol
LogP2.67
Rot. Bonds1

About tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate

tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate (PubChem CID 167081155) has the molecular formula C15H20ClN5O2 and a molecular weight of 337.81 g/mol. Its IUPAC name is tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate
PubChem CID167081155
Molecular FormulaC15H20ClN5O2
Molecular Weight337.81 g/mol
Exact Mass337.13
IUPAC Nametert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3cc(Cl)nnc3[nH]2)CC1
InChIInChI=1S/C15H20ClN5O2/c1-15(2,3)23-14(22)21-6-4-20(5-7-21)12-9-10-8-11(16)18-19-13(10)17-12/h8-9H,4-7H2,1-3H3,(H,17,19)
InChIKeyKJCKUPKDBMFPDM-UHFFFAOYSA-N
XLogP2.67
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
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tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate
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tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
tert-butyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazine-1-carboxylate
CID 137307991
tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate
CID 170007411
tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate (CID 167081155) is tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc3cc(Cl)nnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate?
The InChIKey is KJCKUPKDBMFPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O2/c1-15(2,3)23-14(22)21-6-4-20(5-7-21)12-9-10-8-11(16)18-19-13(10)17-12/h8-9H,4-7H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate?
tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate has a molecular weight of 337.81 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate is sourced from PubChem (CID 167081155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).