1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

C23H18F4N4O2 — CID 55773284

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCC(OC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C23H18F4N4O2/c1-12(21-28-17-6-2-3-7-19(17)30(21)23(26)27)33-22(32)20-14-5-4-8-18(14)31(29-20)13-9-10-15(24)16(25)11-13/h2-3,6-7,9-12,23H,4-5,8H2,1H3
InChIKeyWYMMIQPGYYPCBJ-UHFFFAOYSA-N
MW458.42 g/mol
LogP5.30
Rot. Bonds5

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 55773284) has the molecular formula C23H18F4N4O2 and a molecular weight of 458.42 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID55773284
Molecular FormulaC23H18F4N4O2
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCC(OC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C23H18F4N4O2/c1-12(21-28-17-6-2-3-7-19(17)30(21)23(26)27)33-22(32)20-14-5-4-8-18(14)31(29-20)13-9-10-15(24)16(25)11-13/h2-3,6-7,9-12,23H,4-5,8H2,1H3
InChIKeyWYMMIQPGYYPCBJ-UHFFFAOYSA-N
XLogP5.30
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 55773284) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is CC(OC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is WYMMIQPGYYPCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O2/c1-12(21-28-17-6-2-3-7-19(17)30(21)23(26)27)33-22(32)20-14-5-4-8-18(14)31(29-20)13-9-10-15(24)16(25)11-13/h2-3,6-7,9-12,23H,4-5,8H2,1H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 458.42 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 55773284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).