(4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate

C29H34F6N6O6S2 — CID 160840820

IUPAC(4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate
SMILESNN.O.O=C1C[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.O=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2[nH]ncc2[C@H]1C1CC1
InChIInChI=1S/C15H14F3N3O2S.C14H14F3NO3S.H4N2.H2O/c16-15(17,18)10-3-5-11(6-4-10)24(22,23)21-8-13-12(7-19-20-13)14(21)9-1-2-9;15-14(16,17)10-3-5-12(6-4-10)22(20,21)18-8-11(19)7-13(18)9-1-2-9;1-2;/h3-7,9,14H,1-2,8H2,(H,19,20);3-6,9,13H,1-2,7-8H2;1-2H2;1H2/t14-;13-;;/m10../s1
InChIKeyHNMCVCBURIQTKO-SQIAIHAPSA-N
MW740.75 g/mol
LogP3.53
Rot. Bonds6

About (4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate

(4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate (PubChem CID 160840820) has the molecular formula C29H34F6N6O6S2 and a molecular weight of 740.75 g/mol. Its IUPAC name is (4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate.

Molecular Properties

Compound Name(4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate
PubChem CID160840820
Molecular FormulaC29H34F6N6O6S2
Molecular Weight740.75 g/mol
Exact Mass740.19
IUPAC Name(4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate
SMILESNN.O.O=C1C[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.O=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2[nH]ncc2[C@H]1C1CC1
InChIInChI=1S/C15H14F3N3O2S.C14H14F3NO3S.H4N2.H2O/c16-15(17,18)10-3-5-11(6-4-10)24(22,23)21-8-13-12(7-19-20-13)14(21)9-1-2-9;15-14(16,17)10-3-5-12(6-4-10)22(20,21)18-8-11(19)7-13(18)9-1-2-9;1-2;/h3-7,9,14H,1-2,8H2,(H,19,20);3-6,9,13H,1-2,7-8H2;1-2H2;1H2/t14-;13-;;/m10../s1
InChIKeyHNMCVCBURIQTKO-SQIAIHAPSA-N
XLogP3.53
TPSA204.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.75
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate?
The IUPAC name of (4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate (CID 160840820) is (4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate.
What is the SMILES notation for (4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate?
The canonical SMILES for (4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate is NN.O.O=C1C[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.O=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2[nH]ncc2[C@H]1C1CC1.
What is the InChIKey of (4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate?
The InChIKey is HNMCVCBURIQTKO-SQIAIHAPSA-N. The full InChI is InChI=1S/C15H14F3N3O2S.C14H14F3NO3S.H4N2.H2O/c16-15(17,18)10-3-5-11(6-4-10)24(22,23)21-8-13-12(7-19-20-13)14(21)9-1-2-9;15-14(16,17)10-3-5-12(6-4-10)22(20,21)18-8-11(19)7-13(18)9-1-2-9;1-2;/h3-7,9,14H,1-2,8H2,(H,19,20);3-6,9,13H,1-2,7-8H2;1-2H2;1H2/t14-;13-;;/m10../s1.
What are the key properties of (4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate?
(4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate has a molecular weight of 740.75 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;(5S)-5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-one;hydrazine;hydrate is sourced from PubChem (CID 160840820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).