N-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide

C19H20F2N4O3S — CID 166782783

IUPACN-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide
SMILESC/C=C(\C)C(NC=O)C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1
InChIInChI=1S/C19H20F2N4O3S/c1-3-12(2)17(22-11-26)18(27)24-8-13-9-25(23-16(13)10-24)29-15-6-4-14(5-7-15)28-19(20)21/h3-7,9,11,17,19H,8,10H2,1-2H3,(H,22,26)/b12-3+
InChIKeyOTFARNPWHRFIQF-KGVSQERTSA-N
MW422.46 g/mol
LogP2.96
Rot. Bonds8

About N-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide

N-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide (PubChem CID 166782783) has the molecular formula C19H20F2N4O3S and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide.

Molecular Properties

Compound NameN-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide
PubChem CID166782783
Molecular FormulaC19H20F2N4O3S
Molecular Weight422.46 g/mol
Exact Mass422.12
IUPAC NameN-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide
SMILESC/C=C(\C)C(NC=O)C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1
InChIInChI=1S/C19H20F2N4O3S/c1-3-12(2)17(22-11-26)18(27)24-8-13-9-25(23-16(13)10-24)29-15-6-4-14(5-7-15)28-19(20)21/h3-7,9,11,17,19H,8,10H2,1-2H3,(H,22,26)/b12-3+
InChIKeyOTFARNPWHRFIQF-KGVSQERTSA-N
XLogP2.96
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide?
The IUPAC name of N-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide (CID 166782783) is N-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide.
What is the SMILES notation for N-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide?
The canonical SMILES for N-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide is C/C=C(\C)C(NC=O)C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1.
What is the InChIKey of N-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide?
The InChIKey is OTFARNPWHRFIQF-KGVSQERTSA-N. The full InChI is InChI=1S/C19H20F2N4O3S/c1-3-12(2)17(22-11-26)18(27)24-8-13-9-25(23-16(13)10-24)29-15-6-4-14(5-7-15)28-19(20)21/h3-7,9,11,17,19H,8,10H2,1-2H3,(H,22,26)/b12-3+.
What are the key properties of N-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide?
N-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide has a molecular weight of 422.46 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide is sourced from PubChem (CID 166782783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).