N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid

C22H21F2N3O4 — CID 155868478

IUPACN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid
SMILESO=C(NCC1OCCc2cn(Cc3ccccc3)nc21)c1ccc(F)c(F)c1.O=CO
InChIInChI=1S/C21H19F2N3O2.CH2O2/c22-17-7-6-15(10-18(17)23)21(27)24-11-19-20-16(8-9-28-19)13-26(25-20)12-14-4-2-1-3-5-14;2-1-3/h1-7,10,13,19H,8-9,11-12H2,(H,24,27);1H,(H,2,3)
InChIKeyOKGCTHUXOREAFE-UHFFFAOYSA-N
MW429.42 g/mol
LogP2.95
Rot. Bonds5

About N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid

N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid (PubChem CID 155868478) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid.

Molecular Properties

Compound NameN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid
PubChem CID155868478
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC NameN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid
SMILESO=C(NCC1OCCc2cn(Cc3ccccc3)nc21)c1ccc(F)c(F)c1.O=CO
InChIInChI=1S/C21H19F2N3O2.CH2O2/c22-17-7-6-15(10-18(17)23)21(27)24-11-19-20-16(8-9-28-19)13-26(25-20)12-14-4-2-1-3-5-14;2-1-3/h1-7,10,13,19H,8-9,11-12H2,(H,24,27);1H,(H,2,3)
InChIKeyOKGCTHUXOREAFE-UHFFFAOYSA-N
XLogP2.95
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,5-difluorobenzamide
CID 131682862
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-methoxy-4-methylbenzamide
CID 131682787
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(dimethylamino)benzamide
CID 131681401
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide;formic acid
CID 155868477
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,5-dichlorobenzamide;2,2,2-trifluoroacetic acid
CID 155866189
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155866017
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-phenylacetamide;2,2,2-trifluoroacetic acid
CID 155866200
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-(2-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid
CID 155866201
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-(3-hydroxyphenyl)acetamide
CID 131681483
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4-propoxybenzamide;2,2,2-trifluoroacetic acid
CID 155866109
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-hydroxy-2,2-dimethylpropanamide
CID 131681480
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-(oxan-4-yl)acetamide
CID 131681466

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid?
The IUPAC name of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid (CID 155868478) is N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid.
What is the SMILES notation for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid?
The canonical SMILES for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid is O=C(NCC1OCCc2cn(Cc3ccccc3)nc21)c1ccc(F)c(F)c1.O=CO.
What is the InChIKey of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid?
The InChIKey is OKGCTHUXOREAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2.CH2O2/c22-17-7-6-15(10-18(17)23)21(27)24-11-19-20-16(8-9-28-19)13-26(25-20)12-14-4-2-1-3-5-14;2-1-3/h1-7,10,13,19H,8-9,11-12H2,(H,24,27);1H,(H,2,3).
What are the key properties of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid?
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid has a molecular weight of 429.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid is sourced from PubChem (CID 155868478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).