1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C20H18Cl2N2O2 — CID 90434491

IUPAC1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2ccc(Cl)c(OCc3ccccc3)c2)c(Cl)n2n1CCCC2
InChIInChI=1S/C20H18Cl2N2O2/c21-16-9-8-15(12-17(16)26-13-14-6-2-1-3-7-14)18-19(22)23-10-4-5-11-24(23)20(18)25/h1-3,6-9,12H,4-5,10-11,13H2
InChIKeyYJIHXHGHGMSQMA-UHFFFAOYSA-N
MW389.28 g/mol
LogP5.00
Rot. Bonds4

About 1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434491) has the molecular formula C20H18Cl2N2O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is 1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90434491
Molecular FormulaC20H18Cl2N2O2
Molecular Weight389.28 g/mol
Exact Mass388.07
IUPAC Name1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2ccc(Cl)c(OCc3ccccc3)c2)c(Cl)n2n1CCCC2
InChIInChI=1S/C20H18Cl2N2O2/c21-16-9-8-15(12-17(16)26-13-14-6-2-1-3-7-14)18-19(22)23-10-4-5-11-24(23)20(18)25/h1-3,6-9,12H,4-5,10-11,13H2
InChIKeyYJIHXHGHGMSQMA-UHFFFAOYSA-N
XLogP5.00
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434491) is 1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for 1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is O=c1c(-c2ccc(Cl)c(OCc3ccccc3)c2)c(Cl)n2n1CCCC2.
What is the InChIKey of 1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is YJIHXHGHGMSQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2/c21-16-9-8-15(12-17(16)26-13-14-6-2-1-3-7-14)18-19(22)23-10-4-5-11-24(23)20(18)25/h1-3,6-9,12H,4-5,10-11,13H2.
What are the key properties of 1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 389.28 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(4-chloro-3-phenylmethoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).