1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

About 1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 176984528) has the molecular formula C20H24F2N6O and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name	1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID	176984528
Molecular Formula	C20H24F2N6O
Molecular Weight	402.45 g/mol
Exact Mass	402.20
IUPAC Name	1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILES	C/N=C/C(=C\N)c1ccc(Nc2nn(C)c3c2CN(C(C)=O)CC3)cc1C(F)F
InChI	InChI=1S/C20H24F2N6O/c1-12(29)28-7-6-18-17(11-28)20(26-27(18)3)25-14-4-5-15(13(9-23)10-24-2)16(8-14)19(21)22/h4-5,8-10,19H,6-7,11,23H2,1-3H3,(H,25,26)/b13-9+,24-10+
InChIKey	ZQKAATJQOWTBIV-PSGJIKNWSA-N
XLogP	3.01
TPSA	88.54 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 176984528) is 1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is C/N=C/C(=C\N)c1ccc(Nc2nn(C)c3c2CN(C(C)=O)CC3)cc1C(F)F.

What is the InChIKey of 1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is ZQKAATJQOWTBIV-PSGJIKNWSA-N. The full InChI is InChI=1S/C20H24F2N6O/c1-12(29)28-7-6-18-17(11-28)20(26-27(18)3)25-14-4-5-15(13(9-23)10-24-2)16(8-14)19(21)22/h4-5,8-10,19H,6-7,11,23H2,1-3H3,(H,25,26)/b13-9+,24-10+.

What are the key properties of 1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 402.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-3-(difluoromethyl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 176984528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).