1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol

C29H29N5O2 — CID 118611089

IUPAC1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol
SMILESCn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5[nH]nc(-c6ccccc6)c5C4)c3)cc21
InChIInChI=1S/C29H29N5O2/c1-33-19-30-27-11-10-22(15-28(27)33)21-8-5-9-24(14-21)36-18-23(35)16-34-13-12-26-25(17-34)29(32-31-26)20-6-3-2-4-7-20/h2-11,14-15,19,23,35H,12-13,16-18H2,1H3,(H,31,32)
InChIKeyVZHDKOAJZGICNJ-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.43
Rot. Bonds7

About 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol

1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol (PubChem CID 118611089) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol
PubChem CID118611089
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol
SMILESCn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5[nH]nc(-c6ccccc6)c5C4)c3)cc21
InChIInChI=1S/C29H29N5O2/c1-33-19-30-27-11-10-22(15-28(27)33)21-8-5-9-24(14-21)36-18-23(35)16-34-13-12-26-25(17-34)29(32-31-26)20-6-3-2-4-7-20/h2-11,14-15,19,23,35H,12-13,16-18H2,1H3,(H,31,32)
InChIKeyVZHDKOAJZGICNJ-UHFFFAOYSA-N
XLogP4.43
TPSA79.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol?
The IUPAC name of 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol (CID 118611089) is 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol.
What is the SMILES notation for 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol?
The canonical SMILES for 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol is Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5[nH]nc(-c6ccccc6)c5C4)c3)cc21.
What is the InChIKey of 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol?
The InChIKey is VZHDKOAJZGICNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-33-19-30-27-11-10-22(15-28(27)33)21-8-5-9-24(14-21)36-18-23(35)16-34-13-12-26-25(17-34)29(32-31-26)20-6-3-2-4-7-20/h2-11,14-15,19,23,35H,12-13,16-18H2,1H3,(H,31,32).
What are the key properties of 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol?
1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol has a molecular weight of 479.58 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-2-ol is sourced from PubChem (CID 118611089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).