1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one

C23H20BrN5O — CID 122186076

IUPAC1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one
SMILESO=c1cc(N2CCc3[nH]nc(-c4ccncc4)c3C2)ccn1Cc1cccc(Br)c1
InChIInChI=1S/C23H20BrN5O/c24-18-3-1-2-16(12-18)14-29-10-6-19(13-22(29)30)28-11-7-21-20(15-28)23(27-26-21)17-4-8-25-9-5-17/h1-6,8-10,12-13H,7,11,14-15H2,(H,26,27)
InChIKeyFKUNEUIRRSVKDT-UHFFFAOYSA-N
MW462.35 g/mol
LogP4.01
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one

1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one (PubChem CID 122186076) has the molecular formula C23H20BrN5O and a molecular weight of 462.35 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one
PubChem CID122186076
Molecular FormulaC23H20BrN5O
Molecular Weight462.35 g/mol
Exact Mass461.09
IUPAC Name1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one
SMILESO=c1cc(N2CCc3[nH]nc(-c4ccncc4)c3C2)ccn1Cc1cccc(Br)c1
InChIInChI=1S/C23H20BrN5O/c24-18-3-1-2-16(12-18)14-29-10-6-19(13-22(29)30)28-11-7-21-20(15-28)23(27-26-21)17-4-8-25-9-5-17/h1-6,8-10,12-13H,7,11,14-15H2,(H,26,27)
InChIKeyFKUNEUIRRSVKDT-UHFFFAOYSA-N
XLogP4.01
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one (CID 122186076) is 1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one is O=c1cc(N2CCc3[nH]nc(-c4ccncc4)c3C2)ccn1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one?
The InChIKey is FKUNEUIRRSVKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O/c24-18-3-1-2-16(12-18)14-29-10-6-19(13-22(29)30)28-11-7-21-20(15-28)23(27-26-21)17-4-8-25-9-5-17/h1-6,8-10,12-13H,7,11,14-15H2,(H,26,27).
What are the key properties of 1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one?
1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one has a molecular weight of 462.35 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pyridin-2-one is sourced from PubChem (CID 122186076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).