N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide

C22H21N5O2 — CID 53371920

IUPACN-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N2N=C3CN(Cc4cccc(C#N)c4)CCC3C2=O)c1
InChIInChI=1S/C22H21N5O2/c1-15(28)24-18-6-3-7-19(11-18)27-22(29)20-8-9-26(14-21(20)25-27)13-17-5-2-4-16(10-17)12-23/h2-7,10-11,20H,8-9,13-14H2,1H3,(H,24,28)
InChIKeyZOTNSQVTPOUUDM-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.74
Rot. Bonds4

About N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide

N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide (PubChem CID 53371920) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide
PubChem CID53371920
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC NameN-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N2N=C3CN(Cc4cccc(C#N)c4)CCC3C2=O)c1
InChIInChI=1S/C22H21N5O2/c1-15(28)24-18-6-3-7-19(11-18)27-22(29)20-8-9-26(14-21(20)25-27)13-17-5-2-4-16(10-17)12-23/h2-7,10-11,20H,8-9,13-14H2,1H3,(H,24,28)
InChIKeyZOTNSQVTPOUUDM-UHFFFAOYSA-N
XLogP2.74
TPSA88.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(3-methoxyphenyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile
CID 53371526
N-[3-[3-oxo-6-(pyridin-3-ylmethyl)-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide
CID 53372450
3-[(2-benzyl-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]benzonitrile
CID 53373509
3-[[2-(2-morpholin-4-ylethyl)-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methyl]benzonitrile
CID 53372050
2-[(3R)-1-benzylpyrrolidin-3-yl]-N-(3-cyanophenyl)acetamide
CID 95784747
2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 31692602
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 51104304
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyanophenyl)acetamide
CID 55362309
2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 47018326
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
CID 77083170

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide (CID 53371920) is N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide is CC(=O)Nc1cccc(N2N=C3CN(Cc4cccc(C#N)c4)CCC3C2=O)c1.
What is the InChIKey of N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide?
The InChIKey is ZOTNSQVTPOUUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-15(28)24-18-6-3-7-19(11-18)27-22(29)20-8-9-26(14-21(20)25-27)13-17-5-2-4-16(10-17)12-23/h2-7,10-11,20H,8-9,13-14H2,1H3,(H,24,28).
What are the key properties of N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide?
N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide has a molecular weight of 387.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[(3-cyanophenyl)methyl]-3-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide is sourced from PubChem (CID 53371920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).