1-[3-(N-[4-(1-methylpyrazol-4-yl)phenyl]anilino)-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C28H30N6O2 — CID 121373094

About 1-[3-(N-[4-(1-methylpyrazol-4-yl)phenyl]anilino)-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-(N-[4-(1-methylpyrazol-4-yl)phenyl]anilino)-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373094) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-[3-(N-[4-(1-methylpyrazol-4-yl)phenyl]anilino)-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(N-[4-(1-methylpyrazol-4-yl)phenyl]anilino)-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 121373094
• Molecular Formula: C28H30N6O2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.24
• IUPAC Name: 1-[3-(N-[4-(1-methylpyrazol-4-yl)phenyl]anilino)-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(N(c3ccccc3)c3ccc(-c4cnn(C)c4)cc3)nn2[C@H]2CCOC2)C1
• InChI: InChI=1S/C28H30N6O2/c1-20(35)32-14-12-27-26(18-32)28(30-34(27)25-13-15-36-19-25)33(23-6-4-3-5-7-23)24-10-8-21(9-11-24)22-16-29-31(2)17-22/h3-11,16-17,25H,12-15,18-19H2,1-2H3/t25-/m0/s1
• InChIKey: PPWQPJKKOUFGNO-VWLOTQADSA-N
• XLogP: 4.62
• TPSA: 68.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-[4-(1-methylpyrazol-4-yl)phenyl]anilino)-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-(N-[4-(1-methylpyrazol-4-yl)phenyl]anilino)-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373094) is 1-[3-(N-[4-(1-methylpyrazol-4-yl)phenyl]anilino)-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-(N-[4-(1-methylpyrazol-4-yl)phenyl]anilino)-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-(N-[4-(1-methylpyrazol-4-yl)phenyl]anilino)-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N(c3ccccc3)c3ccc(-c4cnn(C)c4)cc3)nn2[C@H]2CCOC2)C1.

What is the InChIKey of 1-[3-(N-[4-(1-methylpyrazol-4-yl)phenyl]anilino)-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is PPWQPJKKOUFGNO-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-20(35)32-14-12-27-26(18-32)28(30-34(27)25-13-15-36-19-25)33(23-6-4-3-5-7-23)24-10-8-21(9-11-24)22-16-29-31(2)17-22/h3-11,16-17,25H,12-15,18-19H2,1-2H3/t25-/m0/s1.

What are the key properties of 1-[3-(N-[4-(1-methylpyrazol-4-yl)phenyl]anilino)-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-(N-[4-(1-methylpyrazol-4-yl)phenyl]anilino)-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 482.59 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(N-[4-(1-methylpyrazol-4-yl)phenyl]anilino)-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).