2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one

C23H26N6O — CID 172868984

IUPAC2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one
SMILESCn1ccc(-c2cn(C)c(=O)c3cn(C[C@H]4CCN(Cc5ccccc5)C4)nc23)n1
InChIInChI=1S/C23H26N6O/c1-26-15-19(21-9-10-27(2)24-21)22-20(23(26)30)16-29(25-22)14-18-8-11-28(13-18)12-17-6-4-3-5-7-17/h3-7,9-10,15-16,18H,8,11-14H2,1-2H3/t18-/m0/s1
InChIKeyVXGZVULSEFHJSP-SFHVURJKSA-N
MW402.50 g/mol
LogP2.66
Rot. Bonds5

About 2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one

2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one (PubChem CID 172868984) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one
PubChem CID172868984
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one
SMILESCn1ccc(-c2cn(C)c(=O)c3cn(C[C@H]4CCN(Cc5ccccc5)C4)nc23)n1
InChIInChI=1S/C23H26N6O/c1-26-15-19(21-9-10-27(2)24-21)22-20(23(26)30)16-29(25-22)14-18-8-11-28(13-18)12-17-6-4-3-5-7-17/h3-7,9-10,15-16,18H,8,11-14H2,1-2H3/t18-/m0/s1
InChIKeyVXGZVULSEFHJSP-SFHVURJKSA-N
XLogP2.66
TPSA60.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one (CID 172868984) is 2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one is Cn1ccc(-c2cn(C)c(=O)c3cn(C[C@H]4CCN(Cc5ccccc5)C4)nc23)n1.
What is the InChIKey of 2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is VXGZVULSEFHJSP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N6O/c1-26-15-19(21-9-10-27(2)24-21)22-20(23(26)30)16-29(25-22)14-18-8-11-28(13-18)12-17-6-4-3-5-7-17/h3-7,9-10,15-16,18H,8,11-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one?
2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 402.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 172868984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).