3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

C13H8ClF3N4O — CID 130431120

IUPAC3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2[nH]nc(-c3cc(OC(F)(F)F)ccc3Cl)c2C1
InChIInChI=1S/C13H8ClF3N4O/c14-10-2-1-7(22-13(15,16)17)3-8(10)12-9-4-21(6-18)5-11(9)19-20-12/h1-3H,4-5H2,(H,19,20)
InChIKeyBUWVGYAPNOMAPP-UHFFFAOYSA-N
MW328.68 g/mol
LogP3.43
Rot. Bonds2

About 3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (PubChem CID 130431120) has the molecular formula C13H8ClF3N4O and a molecular weight of 328.68 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
PubChem CID130431120
Molecular FormulaC13H8ClF3N4O
Molecular Weight328.68 g/mol
Exact Mass328.03
IUPAC Name3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2[nH]nc(-c3cc(OC(F)(F)F)ccc3Cl)c2C1
InChIInChI=1S/C13H8ClF3N4O/c14-10-2-1-7(22-13(15,16)17)3-8(10)12-9-4-21(6-18)5-11(9)19-20-12/h1-3H,4-5H2,(H,19,20)
InChIKeyBUWVGYAPNOMAPP-UHFFFAOYSA-N
XLogP3.43
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.68
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

US11306096, Example 40
CID 130431112
US11306096, Example 67
CID 130430960
US11306096, Example 77
CID 130431011
3-[2-Chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 166652299
3-[3-(Trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 166652309
3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane
CID 173109945
3-(3-Methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 83849112

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The IUPAC name of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (CID 130431120) is 3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is N#CN1Cc2[nH]nc(-c3cc(OC(F)(F)F)ccc3Cl)c2C1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The InChIKey is BUWVGYAPNOMAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4O/c14-10-2-1-7(22-13(15,16)17)3-8(10)12-9-4-21(6-18)5-11(9)19-20-12/h1-3H,4-5H2,(H,19,20).
What are the key properties of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile has a molecular weight of 328.68 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethoxy)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130431120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).