1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one

C25H30F2N6O2 — CID 121372611

IUPAC1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESCCCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)c(C(F)F)c3)nn2C2CCOC2)C1
InChIInChI=1S/C25H30F2N6O2/c1-3-4-23(34)32-9-7-22-21(14-32)25(30-33(22)18-8-10-35-15-18)29-17-5-6-19(20(11-17)24(26)27)16-12-28-31(2)13-16/h5-6,11-13,18,24H,3-4,7-10,14-15H2,1-2H3,(H,29,30)
InChIKeyBEHOQJKURPMQLR-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.61
Rot. Bonds7

About 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one

1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one (PubChem CID 121372611) has the molecular formula C25H30F2N6O2 and a molecular weight of 484.55 g/mol. Its IUPAC name is 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
PubChem CID121372611
Molecular FormulaC25H30F2N6O2
Molecular Weight484.55 g/mol
Exact Mass484.24
IUPAC Name1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESCCCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)c(C(F)F)c3)nn2C2CCOC2)C1
InChIInChI=1S/C25H30F2N6O2/c1-3-4-23(34)32-9-7-22-21(14-32)25(30-33(22)18-8-10-35-15-18)29-17-5-6-19(20(11-17)24(26)27)16-12-28-31(2)13-16/h5-6,11-13,18,24H,3-4,7-10,14-15H2,1-2H3,(H,29,30)
InChIKeyBEHOQJKURPMQLR-UHFFFAOYSA-N
XLogP4.61
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The IUPAC name of 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one (CID 121372611) is 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one.
What is the SMILES notation for 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The canonical SMILES for 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one is CCCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)c(C(F)F)c3)nn2C2CCOC2)C1.
What is the InChIKey of 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The InChIKey is BEHOQJKURPMQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O2/c1-3-4-23(34)32-9-7-22-21(14-32)25(30-33(22)18-8-10-35-15-18)29-17-5-6-19(20(11-17)24(26)27)16-12-28-31(2)13-16/h5-6,11-13,18,24H,3-4,7-10,14-15H2,1-2H3,(H,29,30).
What are the key properties of 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one has a molecular weight of 484.55 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 121372611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).