tert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate

C19H24Cl2N4O3 — CID 149377101

IUPACtert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2=C(Cl)C(O)N(c3ccc(Cl)cc3)N=C2)CC1
InChIInChI=1S/C19H24Cl2N4O3/c1-19(2,3)28-18(27)24-10-8-23(9-11-24)15-12-22-25(17(26)16(15)21)14-6-4-13(20)5-7-14/h4-7,12,17,26H,8-11H2,1-3H3
InChIKeyYKYCURJZXSMIIE-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.47
Rot. Bonds2

About tert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate (PubChem CID 149377101) has the molecular formula C19H24Cl2N4O3 and a molecular weight of 427.33 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate
PubChem CID149377101
Molecular FormulaC19H24Cl2N4O3
Molecular Weight427.33 g/mol
Exact Mass426.12
IUPAC Nametert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2=C(Cl)C(O)N(c3ccc(Cl)cc3)N=C2)CC1
InChIInChI=1S/C19H24Cl2N4O3/c1-19(2,3)28-18(27)24-10-8-23(9-11-24)15-12-22-25(17(26)16(15)21)14-6-4-13(20)5-7-14/h4-7,12,17,26H,8-11H2,1-3H3
InChIKeyYKYCURJZXSMIIE-UHFFFAOYSA-N
XLogP3.47
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 162652866
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tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
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tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
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tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400
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CID 46857942

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate (CID 149377101) is tert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2=C(Cl)C(O)N(c3ccc(Cl)cc3)N=C2)CC1.
What is the InChIKey of tert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate?
The InChIKey is YKYCURJZXSMIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N4O3/c1-19(2,3)28-18(27)24-10-8-23(9-11-24)15-12-22-25(17(26)16(15)21)14-6-4-13(20)5-7-14/h4-7,12,17,26H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate has a molecular weight of 427.33 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 149377101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).