2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol

C31H39ClF2N4O — CID 158501056

IUPAC2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol
SMILESCC.CC.Cc1c(-c2cc(CO)ccc2F)nn2c1CCC2.Cc1c(-c2cc(Cl)ccc2F)nn2c1CCC2
InChIInChI=1S/C14H15FN2O.C13H12ClFN2.2C2H6/c1-9-13-3-2-6-17(13)16-14(9)11-7-10(8-18)4-5-12(11)15;1-8-12-3-2-6-17(12)16-13(8)10-7-9(14)4-5-11(10)15;2*1-2/h4-5,7,18H,2-3,6,8H2,1H3;4-5,7H,2-3,6H2,1H3;2*1-2H3
InChIKeyHJXAEHMMSPBTBP-UHFFFAOYSA-N
MW557.13 g/mol
LogP8.09
Rot. Bonds3

About 2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol

2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol (PubChem CID 158501056) has the molecular formula C31H39ClF2N4O and a molecular weight of 557.13 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol
PubChem CID158501056
Molecular FormulaC31H39ClF2N4O
Molecular Weight557.13 g/mol
Exact Mass556.28
IUPAC Name2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol
SMILESCC.CC.Cc1c(-c2cc(CO)ccc2F)nn2c1CCC2.Cc1c(-c2cc(Cl)ccc2F)nn2c1CCC2
InChIInChI=1S/C14H15FN2O.C13H12ClFN2.2C2H6/c1-9-13-3-2-6-17(13)16-14(9)11-7-10(8-18)4-5-12(11)15;1-8-12-3-2-6-17(12)16-13(8)10-7-9(14)4-5-11(10)15;2*1-2/h4-5,7,18H,2-3,6,8H2,1H3;4-5,7H,2-3,6H2,1H3;2*1-2H3
InChIKeyHJXAEHMMSPBTBP-UHFFFAOYSA-N
XLogP8.09
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.13
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol with MolForge

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Related Compounds

2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-(2,4-difluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-(2,4-difluoro-5-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-(2,5-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;[4-methyl-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol
CID 159450969
2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 167568822

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol (CID 158501056) is 2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol is CC.CC.Cc1c(-c2cc(CO)ccc2F)nn2c1CCC2.Cc1c(-c2cc(Cl)ccc2F)nn2c1CCC2.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol?
The InChIKey is HJXAEHMMSPBTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O.C13H12ClFN2.2C2H6/c1-9-13-3-2-6-17(13)16-14(9)11-7-10(8-18)4-5-12(11)15;1-8-12-3-2-6-17(12)16-13(8)10-7-9(14)4-5-11(10)15;2*1-2/h4-5,7,18H,2-3,6,8H2,1H3;4-5,7H,2-3,6H2,1H3;2*1-2H3.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol?
2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol has a molecular weight of 557.13 g/mol, XLogP of 8.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;[4-fluoro-3-(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)phenyl]methanol is sourced from PubChem (CID 158501056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).