5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile

C22H25N7O2 — CID 91937947

IUPAC5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile
SMILESCC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=CC4C(C#N)=NNC4C=C3)CC1)C2
InChIInChI=1S/C22H25N7O2/c1-13(2)29-19-15(12-24-29)10-22(25-20(19)30)5-7-28(8-6-22)21(31)14-3-4-17-16(9-14)18(11-23)27-26-17/h3-4,9,12-13,16-17,26H,5-8,10H2,1-2H3,(H,25,30)
InChIKeyDHCQVZRRSYYWJJ-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.07
Rot. Bonds2

About 5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile

5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile (PubChem CID 91937947) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile.

Molecular Properties

Compound Name5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile
PubChem CID91937947
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile
SMILESCC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=CC4C(C#N)=NNC4C=C3)CC1)C2
InChIInChI=1S/C22H25N7O2/c1-13(2)29-19-15(12-24-29)10-22(25-20(19)30)5-7-28(8-6-22)21(31)14-3-4-17-16(9-14)18(11-23)27-26-17/h3-4,9,12-13,16-17,26H,5-8,10H2,1-2H3,(H,25,30)
InChIKeyDHCQVZRRSYYWJJ-UHFFFAOYSA-N
XLogP1.07
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile?
The IUPAC name of 5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile (CID 91937947) is 5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile.
What is the SMILES notation for 5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile?
The canonical SMILES for 5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile is CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=CC4C(C#N)=NNC4C=C3)CC1)C2.
What is the InChIKey of 5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile?
The InChIKey is DHCQVZRRSYYWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-13(2)29-19-15(12-24-29)10-22(25-20(19)30)5-7-28(8-6-22)21(31)14-3-4-17-16(9-14)18(11-23)27-26-17/h3-4,9,12-13,16-17,26H,5-8,10H2,1-2H3,(H,25,30).
What are the key properties of 5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile?
5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile has a molecular weight of 419.49 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-oxo-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-1'-carbonyl)-3a,7a-dihydro-1H-indazole-3-carbonitrile is sourced from PubChem (CID 91937947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).