tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate

C16H22ClN7O2 — CID 170625882

IUPACtert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnn(-c3cc(Cl)nnc3N)c2)CC1
InChIInChI=1S/C16H22ClN7O2/c1-16(2,3)26-15(25)23-6-4-22(5-7-23)11-9-19-24(10-11)12-8-13(17)20-21-14(12)18/h8-10H,4-7H2,1-3H3,(H2,18,21)
InChIKeyLDUVAMDRUSXPEX-UHFFFAOYSA-N
MW379.85 g/mol
LogP1.96
Rot. Bonds2

About tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate (PubChem CID 170625882) has the molecular formula C16H22ClN7O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate
PubChem CID170625882
Molecular FormulaC16H22ClN7O2
Molecular Weight379.85 g/mol
Exact Mass379.15
IUPAC Nametert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnn(-c3cc(Cl)nnc3N)c2)CC1
InChIInChI=1S/C16H22ClN7O2/c1-16(2,3)26-15(25)23-6-4-22(5-7-23)11-9-19-24(10-11)12-8-13(17)20-21-14(12)18/h8-10H,4-7H2,1-3H3,(H2,18,21)
InChIKeyLDUVAMDRUSXPEX-UHFFFAOYSA-N
XLogP1.96
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 7-(3-amino-6-chloropyridazin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 168901631
[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycyclobutyl] 4-(3-amino-6-chloropyridazin-4-yl)piperazine-1-carboxylate
CID 168903628
tert-butyl 4-[1-(3-amino-6-methylpyridazin-4-yl)-3-methylpyrazol-4-yl]piperazine-1-carboxylate
CID 170625025
tert-butyl 8-(3-amino-6-chloropyridazin-4-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 168901287
tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate
CID 138498080
tert-butyl 4-[1-[1-(3-amino-6-chloropyridazin-4-yl)imidazol-4-yl]ethyl]piperidine-1-carboxylate
CID 168903014
tert-butyl 4-(3-chloro-7H-pyrrolo[2,3-c]pyridazin-6-yl)piperazine-1-carboxylate
CID 167081155
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate (CID 170625882) is tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnn(-c3cc(Cl)nnc3N)c2)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate?
The InChIKey is LDUVAMDRUSXPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN7O2/c1-16(2,3)26-15(25)23-6-4-22(5-7-23)11-9-19-24(10-11)12-8-13(17)20-21-14(12)18/h8-10H,4-7H2,1-3H3,(H2,18,21).
What are the key properties of tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate has a molecular weight of 379.85 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170625882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).