1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile

C25H32N6O2 — CID 161108893

IUPAC1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile
SMILESC#N.CC1CCN(c2cc(C(=O)O)nc3c2c(C(C)C)nn3-c2cccc(N(C)C)c2)CC1
InChIInChI=1S/C24H31N5O2.CHN/c1-15(2)22-21-20(28-11-9-16(3)10-12-28)14-19(24(30)31)25-23(21)29(26-22)18-8-6-7-17(13-18)27(4)5;1-2/h6-8,13-16H,9-12H2,1-5H3,(H,30,31);1H
InChIKeyUJKXZQVQZNRIJZ-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.68
Rot. Bonds5

About 1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile

1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile (PubChem CID 161108893) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile
PubChem CID161108893
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile
SMILESC#N.CC1CCN(c2cc(C(=O)O)nc3c2c(C(C)C)nn3-c2cccc(N(C)C)c2)CC1
InChIInChI=1S/C24H31N5O2.CHN/c1-15(2)22-21-20(28-11-9-16(3)10-12-28)14-19(24(30)31)25-23(21)29(26-22)18-8-6-7-17(13-18)27(4)5;1-2/h6-8,13-16H,9-12H2,1-5H3,(H,30,31);1H
InChIKeyUJKXZQVQZNRIJZ-UHFFFAOYSA-N
XLogP4.68
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile?
The IUPAC name of 1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile (CID 161108893) is 1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile is C#N.CC1CCN(c2cc(C(=O)O)nc3c2c(C(C)C)nn3-c2cccc(N(C)C)c2)CC1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile?
The InChIKey is UJKXZQVQZNRIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2.CHN/c1-15(2)22-21-20(28-11-9-16(3)10-12-28)14-19(24(30)31)25-23(21)29(26-22)18-8-6-7-17(13-18)27(4)5;1-2/h6-8,13-16H,9-12H2,1-5H3,(H,30,31);1H.
What are the key properties of 1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile?
1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile has a molecular weight of 448.57 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]-4-(4-methylpiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;formonitrile is sourced from PubChem (CID 161108893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).