1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene

C70H86F8N12O3 — CID 159384007

IUPAC1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene
SMILESCC(=O)N1Cc2c(C(C)(F)F)nn(C(C)C)c2C1.CC(C)c1cccc2ccccc12.CC(C)n1nc(C#N)c2c1CCC2.CC(C)n1nc(C(C)(F)F)c2ccccc21.CC(C)n1nc2c(c1C(F)F)C1CC1C2=O.COC1c2c(c(C(F)F)nn2C(C)C)C2CC21
InChIInChI=1S/C13H14.C12H17F2N3O.C12H16F2N2O.C12H14F2N2.C11H12F2N2O.C10H13N3/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-7(2)17-10-6-16(8(3)18)5-9(10)11(15-17)12(4,13)14;1-5(2)16-10-8(9(15-16)12(13)14)6-4-7(6)11(10)17-3;1-8(2)16-10-7-5-4-6-9(10)11(15-16)12(3,13)14;1-4(2)15-9(11(12)13)7-5-3-6(5)10(16)8(7)14-15;1-7(2)13-10-5-3-4-8(10)9(6-11)12-13/h3-10H,1-2H3;7H,5-6H2,1-4H3;5-7,11-12H,4H2,1-3H3;4-8H,1-3H3;4-6,11H,3H2,1-2H3;7H,3-5H2,1-2H3
InChIKeyLLGPQSPAAXASFN-UHFFFAOYSA-N
MW1295.52 g/mol
LogP17.86
Rot. Bonds11

About 1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene

1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene (PubChem CID 159384007) has the molecular formula C70H86F8N12O3 and a molecular weight of 1295.52 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene.

Molecular Properties

Compound Name1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene
PubChem CID159384007
Molecular FormulaC70H86F8N12O3
Molecular Weight1295.52 g/mol
Exact Mass1294.68
IUPAC Name1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene
SMILESCC(=O)N1Cc2c(C(C)(F)F)nn(C(C)C)c2C1.CC(C)c1cccc2ccccc12.CC(C)n1nc(C#N)c2c1CCC2.CC(C)n1nc(C(C)(F)F)c2ccccc21.CC(C)n1nc2c(c1C(F)F)C1CC1C2=O.COC1c2c(c(C(F)F)nn2C(C)C)C2CC21
InChIInChI=1S/C13H14.C12H17F2N3O.C12H16F2N2O.C12H14F2N2.C11H12F2N2O.C10H13N3/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-7(2)17-10-6-16(8(3)18)5-9(10)11(15-17)12(4,13)14;1-5(2)16-10-8(9(15-16)12(13)14)6-4-7(6)11(10)17-3;1-8(2)16-10-7-5-4-6-9(10)11(15-16)12(3,13)14;1-4(2)15-9(11(12)13)7-5-3-6(5)10(16)8(7)14-15;1-7(2)13-10-5-3-4-8(10)9(6-11)12-13/h3-10H,1-2H3;7H,5-6H2,1-4H3;5-7,11-12H,4H2,1-3H3;4-8H,1-3H3;4-6,11H,3H2,1-2H3;7H,3-5H2,1-2H3
InChIKeyLLGPQSPAAXASFN-UHFFFAOYSA-N
XLogP17.86
TPSA159.50 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.52
LogP ≤ 517.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene?
The IUPAC name of 1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene (CID 159384007) is 1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene.
What is the SMILES notation for 1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene?
The canonical SMILES for 1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene is CC(=O)N1Cc2c(C(C)(F)F)nn(C(C)C)c2C1.CC(C)c1cccc2ccccc12.CC(C)n1nc(C#N)c2c1CCC2.CC(C)n1nc(C(C)(F)F)c2ccccc21.CC(C)n1nc2c(c1C(F)F)C1CC1C2=O.COC1c2c(c(C(F)F)nn2C(C)C)C2CC21.
What is the InChIKey of 1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene?
The InChIKey is LLGPQSPAAXASFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.C12H17F2N3O.C12H16F2N2O.C12H14F2N2.C11H12F2N2O.C10H13N3/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-7(2)17-10-6-16(8(3)18)5-9(10)11(15-17)12(4,13)14;1-5(2)16-10-8(9(15-16)12(13)14)6-4-7(6)11(10)17-3;1-8(2)16-10-7-5-4-6-9(10)11(15-16)12(3,13)14;1-4(2)15-9(11(12)13)7-5-3-6(5)10(16)8(7)14-15;1-7(2)13-10-5-3-4-8(10)9(6-11)12-13/h3-10H,1-2H3;7H,5-6H2,1-4H3;5-7,11-12H,4H2,1-3H3;4-8H,1-3H3;4-6,11H,3H2,1-2H3;7H,3-5H2,1-2H3.
What are the key properties of 1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene?
1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene has a molecular weight of 1295.52 g/mol, XLogP of 17.86, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;3-(1,1-difluoroethyl)-1-propan-2-ylindazole;9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;9-(difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one;1-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonitrile;1-propan-2-ylnaphthalene is sourced from PubChem (CID 159384007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).