3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

C20H15F3N6O2 — CID 118479347

IUPAC3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccnnc3)nc2C1)C(F)(F)F
InChIInChI=1S/C20H15F3N6O2/c1-12(20(21,22)23)31-18-3-2-13(7-24)6-16(18)19(30)28-9-14-10-29(27-17(14)11-28)15-4-5-25-26-8-15/h2-6,8,10,12H,9,11H2,1H3/t12-/m0/s1
InChIKeySFPHBQSRXDZCHQ-LBPRGKRZSA-N
MW428.37 g/mol
LogP3.02
Rot. Bonds4

About 3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (PubChem CID 118479347) has the molecular formula C20H15F3N6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
PubChem CID118479347
Molecular FormulaC20H15F3N6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Name3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccnnc3)nc2C1)C(F)(F)F
InChIInChI=1S/C20H15F3N6O2/c1-12(20(21,22)23)31-18-3-2-13(7-24)6-16(18)19(30)28-9-14-10-29(27-17(14)11-28)15-4-5-25-26-8-15/h2-6,8,10,12H,9,11H2,1H3/t12-/m0/s1
InChIKeySFPHBQSRXDZCHQ-LBPRGKRZSA-N
XLogP3.02
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123958042
3-[2-(5-fluoro-6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479164
4-propan-2-yloxy-3-[2-(2-propan-2-yl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
CID 118479328
[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 123643112
2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479181
2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123751600
3-(1-benzyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123793864
4-(cyclopropylmethoxy)-3-[2-(2-ethyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
CID 118479485
3-[2-(2-methylbutyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile
CID 123685044
3-[1-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123394279
[5-ethylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479281
3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123974001

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The IUPAC name of 3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (CID 118479347) is 3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is C[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccnnc3)nc2C1)C(F)(F)F.
What is the InChIKey of 3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The InChIKey is SFPHBQSRXDZCHQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H15F3N6O2/c1-12(20(21,22)23)31-18-3-2-13(7-24)6-16(18)19(30)28-9-14-10-29(27-17(14)11-28)15-4-5-25-26-8-15/h2-6,8,10,12H,9,11H2,1H3/t12-/m0/s1.
What are the key properties of 3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile has a molecular weight of 428.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 118479347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).