4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one

C26H29N5O3 — CID 26143801

IUPAC4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
SMILESCOc1cccc(CN2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3Cc3ccccc3)C2)c1
InChIInChI=1S/C26H29N5O3/c1-34-21-9-5-8-20(14-21)15-29-12-10-23-22(17-29)25(26(33)30-13-11-27-24(32)18-30)28-31(23)16-19-6-3-2-4-7-19/h2-9,14H,10-13,15-18H2,1H3,(H,27,32)
InChIKeyITPPAAQEKIIICD-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.07
Rot. Bonds6

About 4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one

4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one (PubChem CID 26143801) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
PubChem CID26143801
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
SMILESCOc1cccc(CN2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3Cc3ccccc3)C2)c1
InChIInChI=1S/C26H29N5O3/c1-34-21-9-5-8-20(14-21)15-29-12-10-23-22(17-29)25(26(33)30-13-11-27-24(32)18-30)28-31(23)16-19-6-3-2-4-7-19/h2-9,14H,10-13,15-18H2,1H3,(H,27,32)
InChIKeyITPPAAQEKIIICD-UHFFFAOYSA-N
XLogP2.07
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one?
The IUPAC name of 4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one (CID 26143801) is 4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one is COc1cccc(CN2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3Cc3ccccc3)C2)c1.
What is the InChIKey of 4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one?
The InChIKey is ITPPAAQEKIIICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-34-21-9-5-8-20(14-21)15-29-12-10-23-22(17-29)25(26(33)30-13-11-27-24(32)18-30)28-31(23)16-19-6-3-2-4-7-19/h2-9,14H,10-13,15-18H2,1H3,(H,27,32).
What are the key properties of 4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one?
4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one has a molecular weight of 459.55 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 26143801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).