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

C31H37ClN6O3 — CID 22293808

IUPAC1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)n(C)c4ccccc43)CC2)C1
InChIInChI=1S/C31H37ClN6O3/c1-20-16-22(8-9-26(20)32)30-25-19-36(21(2)39)15-12-27(25)37(33-30)18-24(40)17-35-13-10-23(11-14-35)38-29-7-5-4-6-28(29)34(3)31(38)41/h4-9,16,23-24,40H,10-15,17-19H2,1-3H3
InChIKeyBNGNYFFUGHBHKE-UHFFFAOYSA-N
MW577.13 g/mol
LogP3.77
Rot. Bonds6

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

1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (PubChem CID 22293808) has the molecular formula C31H37ClN6O3 and a molecular weight of 577.13 g/mol. Its IUPAC name is 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
PubChem CID22293808
Molecular FormulaC31H37ClN6O3
Molecular Weight577.13 g/mol
Exact Mass576.26
IUPAC Name1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)n(C)c4ccccc43)CC2)C1
InChIInChI=1S/C31H37ClN6O3/c1-20-16-22(8-9-26(20)32)30-25-19-36(21(2)39)15-12-27(25)37(33-30)18-24(40)17-35-13-10-23(11-14-35)38-29-7-5-4-6-28(29)34(3)31(38)41/h4-9,16,23-24,40H,10-15,17-19H2,1-3H3
InChIKeyBNGNYFFUGHBHKE-UHFFFAOYSA-N
XLogP3.77
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.13
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (CID 22293808) is 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)n(C)c4ccccc43)CC2)C1.
What is the InChIKey of 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The InChIKey is BNGNYFFUGHBHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O3/c1-20-16-22(8-9-26(20)32)30-25-19-36(21(2)39)15-12-27(25)37(33-30)18-24(40)17-35-13-10-23(11-14-35)38-29-7-5-4-6-28(29)34(3)31(38)41/h4-9,16,23-24,40H,10-15,17-19H2,1-3H3.
What are the key properties of 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one has a molecular weight of 577.13 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 22293808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).