3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one

C21H19F2N3O3 — CID 135620479

IUPAC3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
SMILESCC1(C)C=Cc2c(-c3[nH]c4cn[nH]c(=O)c4c3C3CC3)ccc(OC(F)F)c2O1
InChIInChI=1S/C21H19F2N3O3/c1-21(2)8-7-12-11(5-6-14(18(12)29-21)28-20(22)23)17-15(10-3-4-10)16-13(25-17)9-24-26-19(16)27/h5-10,20,25H,3-4H2,1-2H3,(H,26,27)
InChIKeyQLQPWOWZVYEVRG-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.58
Rot. Bonds4

About 3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one

3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one (PubChem CID 135620479) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
PubChem CID135620479
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
SMILESCC1(C)C=Cc2c(-c3[nH]c4cn[nH]c(=O)c4c3C3CC3)ccc(OC(F)F)c2O1
InChIInChI=1S/C21H19F2N3O3/c1-21(2)8-7-12-11(5-6-14(18(12)29-21)28-20(22)23)17-15(10-3-4-10)16-13(25-17)9-24-26-19(16)27/h5-10,20,25H,3-4H2,1-2H3,(H,26,27)
InChIKeyQLQPWOWZVYEVRG-UHFFFAOYSA-N
XLogP4.58
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-cyclopropyl-8-(difluoromethoxy)-2H-chromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
CID 135620483
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-hexyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
CID 135845012
3-chloro-2-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
CID 135845052
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-iodo-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 66602914
2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
CID 135620487
2,3-dimethyl-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
CID 143506915
9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione
CID 11544552
2,5-dihydropyridazino[4,5-b]quinoline-1,10-dione
CID 22321575
4-cyclopropyl-7-[5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one
CID 178073300
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1-(4-methylpent-2-ynyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 152742849
6-ethoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one
CID 171357519
4-(4-hydroxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-one
CID 162923087

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one?
The IUPAC name of 3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one (CID 135620479) is 3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one is CC1(C)C=Cc2c(-c3[nH]c4cn[nH]c(=O)c4c3C3CC3)ccc(OC(F)F)c2O1.
What is the InChIKey of 3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one?
The InChIKey is QLQPWOWZVYEVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-21(2)8-7-12-11(5-6-14(18(12)29-21)28-20(22)23)17-15(10-3-4-10)16-13(25-17)9-24-26-19(16)27/h5-10,20,25H,3-4H2,1-2H3,(H,26,27).
What are the key properties of 3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one?
3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 399.40 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[8-(difluoromethoxy)-2,2-dimethylchromen-5-yl]-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 135620479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).