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

C13H10ClF2N3O3 — CID 90429708

IUPAC1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(F)c([N+](=O)[O-])cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C13H10ClF2N3O3/c14-12-11(13(20)18-4-2-1-3-17(12)18)7-5-9(16)10(19(21)22)6-8(7)15/h5-6H,1-4H2
InChIKeyWNRZQTHIDDYKAS-UHFFFAOYSA-N
MW329.69 g/mol
LogP2.95
Rot. Bonds2

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

1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90429708) has the molecular formula C13H10ClF2N3O3 and a molecular weight of 329.69 g/mol. Its IUPAC name is 1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID90429708
Molecular FormulaC13H10ClF2N3O3
Molecular Weight329.69 g/mol
Exact Mass329.04
IUPAC Name1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESO=c1c(-c2cc(F)c([N+](=O)[O-])cc2F)c(Cl)n2n1CCCC2
InChIInChI=1S/C13H10ClF2N3O3/c14-12-11(13(20)18-4-2-1-3-17(12)18)7-5-9(16)10(19(21)22)6-8(7)15/h5-6H,1-4H2
InChIKeyWNRZQTHIDDYKAS-UHFFFAOYSA-N
XLogP2.95
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.69
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 159517647
2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 160638643
9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
CID 158349196
2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 158923856
methyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate
CID 90429632
ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate
CID 144704797
1-chloro-2-(2-fluoro-4-methylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 118684318
1-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434376
1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434608
1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene
CID 118815275
1-chloro-2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
CID 90434745
6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 90429779

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90429708) is 1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for 1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is O=c1c(-c2cc(F)c([N+](=O)[O-])cc2F)c(Cl)n2n1CCCC2.
What is the InChIKey of 1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is WNRZQTHIDDYKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3O3/c14-12-11(13(20)18-4-2-1-3-17(12)18)7-5-9(16)10(19(21)22)6-8(7)15/h5-6H,1-4H2.
What are the key properties of 1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 329.69 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90429708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).