3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one

C29H33ClN6O3 — CID 22293838

IUPAC3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(Cl)cc3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1
InChIInChI=1S/C29H33ClN6O3/c1-19(37)34-15-12-26-24(18-34)28(20-6-8-21(30)9-7-20)32-35(26)17-23(38)16-33-13-10-22(11-14-33)36-27-5-3-2-4-25(27)31-29(36)39/h2-9,22-23,38H,10-18H2,1H3,(H,31,39)
InChIKeySCWHFQRBBAOZEQ-UHFFFAOYSA-N
MW549.08 g/mol
LogP3.45
Rot. Bonds6

About 3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 22293838) has the molecular formula C29H33ClN6O3 and a molecular weight of 549.08 g/mol. Its IUPAC name is 3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID22293838
Molecular FormulaC29H33ClN6O3
Molecular Weight549.08 g/mol
Exact Mass548.23
IUPAC Name3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(Cl)cc3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1
InChIInChI=1S/C29H33ClN6O3/c1-19(37)34-15-12-26-24(18-34)28(20-6-8-21(30)9-7-20)32-35(26)17-23(38)16-33-13-10-22(11-14-33)36-27-5-3-2-4-25(27)31-29(36)39/h2-9,22-23,38H,10-18H2,1H3,(H,31,39)
InChIKeySCWHFQRBBAOZEQ-UHFFFAOYSA-N
XLogP3.45
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.08
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 22293838) is 3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC(=O)N1CCc2c(c(-c3ccc(Cl)cc3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1.
What is the InChIKey of 3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is SCWHFQRBBAOZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O3/c1-19(37)34-15-12-26-24(18-34)28(20-6-8-21(30)9-7-20)32-35(26)17-23(38)16-33-13-10-22(11-14-33)36-27-5-3-2-4-25(27)31-29(36)39/h2-9,22-23,38H,10-18H2,1H3,(H,31,39).
What are the key properties of 3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 549.08 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[5-acetyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 22293838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).