1-chloro-2-[4-chloro-2-fluoro-5-(4-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C22H17Cl2FN2O3 — CID 90435172

IUPAC1-chloro-2-[4-chloro-2-fluoro-5-(4-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC#CCOc1ccc(Oc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2Cl)cc1
InChIInChI=1S/C22H17Cl2FN2O3/c1-2-11-29-14-5-7-15(8-6-14)30-19-12-16(18(25)13-17(19)23)20-21(24)26-9-3-4-10-27(26)22(20)28/h1,5-8,12-13H,3-4,9-11H2
InChIKeyDNSDJJPOJZGNST-UHFFFAOYSA-N
MW447.29 g/mol
LogP5.36
Rot. Bonds5

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

1-chloro-2-[4-chloro-2-fluoro-5-(4-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90435172) has the molecular formula C22H17Cl2FN2O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-2-fluoro-5-(4-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-2-fluoro-5-(4-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90435172
Molecular FormulaC22H17Cl2FN2O3
Molecular Weight447.29 g/mol
Exact Mass446.06
IUPAC Name1-chloro-2-[4-chloro-2-fluoro-5-(4-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESC#CCOc1ccc(Oc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2Cl)cc1
InChIInChI=1S/C22H17Cl2FN2O3/c1-2-11-29-14-5-7-15(8-6-14)30-19-12-16(18(25)13-17(19)23)20-21(24)26-9-3-4-10-27(26)22(20)28/h1,5-8,12-13H,3-4,9-11H2
InChIKeyDNSDJJPOJZGNST-UHFFFAOYSA-N
XLogP5.36
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.29
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(4-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-[4-chloro-2-fluoro-5-(4-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90435172) is 1-chloro-2-[4-chloro-2-fluoro-5-(4-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for 1-chloro-2-[4-chloro-2-fluoro-5-(4-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-[4-chloro-2-fluoro-5-(4-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is C#CCOc1ccc(Oc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2Cl)cc1.
What is the InChIKey of 1-chloro-2-[4-chloro-2-fluoro-5-(4-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is DNSDJJPOJZGNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O3/c1-2-11-29-14-5-7-15(8-6-14)30-19-12-16(18(25)13-17(19)23)20-21(24)26-9-3-4-10-27(26)22(20)28/h1,5-8,12-13H,3-4,9-11H2.
What are the key properties of 1-chloro-2-[4-chloro-2-fluoro-5-(4-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-[4-chloro-2-fluoro-5-(4-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 447.29 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-chloro-2-fluoro-5-(4-prop-2-ynoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90435172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).