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

C22H26N6O2 — CID 121365442

IUPAC1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2[C@@H]2CCOC2)C1
InChIInChI=1S/C22H26N6O2/c1-15(29)27-9-7-21-20(13-27)22(25-28(21)19-8-10-30-14-19)24-18-5-3-16(4-6-18)17-11-23-26(2)12-17/h3-6,11-12,19H,7-10,13-14H2,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyZNIQPKLUCOYTFF-LJQANCHMSA-N
MW406.49 g/mol
LogP2.89
Rot. Bonds4

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

1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121365442) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121365442
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2[C@@H]2CCOC2)C1
InChIInChI=1S/C22H26N6O2/c1-15(29)27-9-7-21-20(13-27)22(25-28(21)19-8-10-30-14-19)24-18-5-3-16(4-6-18)17-11-23-26(2)12-17/h3-6,11-12,19H,7-10,13-14H2,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyZNIQPKLUCOYTFF-LJQANCHMSA-N
XLogP2.89
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121365442) is 1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2[C@@H]2CCOC2)C1.
What is the InChIKey of 1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is ZNIQPKLUCOYTFF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-15(29)27-9-7-21-20(13-27)22(25-28(21)19-8-10-30-14-19)24-18-5-3-16(4-6-18)17-11-23-26(2)12-17/h3-6,11-12,19H,7-10,13-14H2,1-2H3,(H,24,25)/t19-/m1/s1.
What are the key properties of 1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 406.49 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121365442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).