2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone

C20H17ClF2N4O2S — CID 156875664

IUPAC2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
SMILESNC(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)c1cccc(Cl)c1
InChIInChI=1S/C20H17ClF2N4O2S/c21-14-3-1-2-12(8-14)18(24)19(28)26-9-13-10-27(25-17(13)11-26)30-16-6-4-15(5-7-16)29-20(22)23/h1-8,10,18,20H,9,11,24H2
InChIKeyNOYWTQRDYCPOSZ-UHFFFAOYSA-N
MW450.90 g/mol
LogP4.24
Rot. Bonds6

About 2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone

2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone (PubChem CID 156875664) has the molecular formula C20H17ClF2N4O2S and a molecular weight of 450.90 g/mol. Its IUPAC name is 2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
PubChem CID156875664
Molecular FormulaC20H17ClF2N4O2S
Molecular Weight450.90 g/mol
Exact Mass450.07
IUPAC Name2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
SMILESNC(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)c1cccc(Cl)c1
InChIInChI=1S/C20H17ClF2N4O2S/c21-14-3-1-2-12(8-14)18(24)19(28)26-9-13-10-27(25-17(13)11-26)30-16-6-4-15(5-7-16)29-20(22)23/h1-8,10,18,20H,9,11,24H2
InChIKeyNOYWTQRDYCPOSZ-UHFFFAOYSA-N
XLogP4.24
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
The IUPAC name of 2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone (CID 156875664) is 2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone.
What is the SMILES notation for 2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
The canonical SMILES for 2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone is NC(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)c1cccc(Cl)c1.
What is the InChIKey of 2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
The InChIKey is NOYWTQRDYCPOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O2S/c21-14-3-1-2-12(8-14)18(24)19(28)26-9-13-10-27(25-17(13)11-26)30-16-6-4-15(5-7-16)29-20(22)23/h1-8,10,18,20H,9,11,24H2.
What are the key properties of 2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone has a molecular weight of 450.90 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone is sourced from PubChem (CID 156875664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).