3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

C12H9ClF3N3O — CID 166652299

IUPAC3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESFC(F)(F)Oc1ccc(Cl)c(-c2n[nH]c3c2CNC3)c1
InChIInChI=1S/C12H9ClF3N3O/c13-9-2-1-6(20-12(14,15)16)3-7(9)11-8-4-17-5-10(8)18-19-11/h1-3,17H,4-5H2,(H,18,19)
InChIKeyLVHAUGOLWKNQCV-UHFFFAOYSA-N
MW303.67 g/mol
LogP3.23
Rot. Bonds2

About 3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (PubChem CID 166652299) has the molecular formula C12H9ClF3N3O and a molecular weight of 303.67 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
PubChem CID166652299
Molecular FormulaC12H9ClF3N3O
Molecular Weight303.67 g/mol
Exact Mass303.04
IUPAC Name3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESFC(F)(F)Oc1ccc(Cl)c(-c2n[nH]c3c2CNC3)c1
InChIInChI=1S/C12H9ClF3N3O/c13-9-2-1-6(20-12(14,15)16)3-7(9)11-8-4-17-5-10(8)18-19-11/h1-3,17H,4-5H2,(H,18,19)
InChIKeyLVHAUGOLWKNQCV-UHFFFAOYSA-N
XLogP3.23
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole with MolForge

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Related Compounds

US11306096, Example 44
CID 130431120
US11306096, Example 40
CID 130431112
US11306096, Example 77
CID 130431011
5-[(2S)-pyrrolidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazole;hydrochloride
CID 118355373
5-pyrrolidin-2-yl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrazole;hydrochloride
CID 118355374
3-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine
CID 141329222
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
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine
CID 61283907
3-(3-Methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 83849112
3-(3-methoxyphenyl)-5-pyrrolidin-2-yl-1H-pyrazole
CID 84155735
3-(3-methoxyphenyl)-4-methyl-5-pyrrolidin-2-yl-1H-pyrazole
CID 84180747

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The IUPAC name of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (CID 166652299) is 3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is FC(F)(F)Oc1ccc(Cl)c(-c2n[nH]c3c2CNC3)c1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The InChIKey is LVHAUGOLWKNQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O/c13-9-2-1-6(20-12(14,15)16)3-7(9)11-8-4-17-5-10(8)18-19-11/h1-3,17H,4-5H2,(H,18,19).
What are the key properties of 3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole has a molecular weight of 303.67 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethoxy)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 166652299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).