2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C28H27N5O5 — CID 175716009

IUPAC2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1ccc(Cn2nc(-c3c(C(N)=O)ccc(OCCO)c3OC)cc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C28H27N5O5/c1-36-18-9-7-17(8-10-18)16-33-23(28-30-20-5-3-4-6-21(20)31-28)15-22(32-33)25-19(27(29)35)11-12-24(26(25)37-2)38-14-13-34/h3-12,15,34H,13-14,16H2,1-2H3,(H2,29,35)(H,30,31)
InChIKeyIRTORDGTBBKGLZ-UHFFFAOYSA-N
MW513.55 g/mol
LogP3.63
Rot. Bonds10

About 2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 175716009) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound Name2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID175716009
Molecular FormulaC28H27N5O5
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Name2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1ccc(Cn2nc(-c3c(C(N)=O)ccc(OCCO)c3OC)cc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C28H27N5O5/c1-36-18-9-7-17(8-10-18)16-33-23(28-30-20-5-3-4-6-21(20)31-28)15-22(32-33)25-19(27(29)35)11-12-24(26(25)37-2)38-14-13-34/h3-12,15,34H,13-14,16H2,1-2H3,(H2,29,35)(H,30,31)
InChIKeyIRTORDGTBBKGLZ-UHFFFAOYSA-N
XLogP3.63
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 175716009) is 2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for 2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1ccc(Cn2nc(-c3c(C(N)=O)ccc(OCCO)c3OC)cc2-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is IRTORDGTBBKGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-36-18-9-7-17(8-10-18)16-33-23(28-30-20-5-3-4-6-21(20)31-28)15-22(32-33)25-19(27(29)35)11-12-24(26(25)37-2)38-14-13-34/h3-12,15,34H,13-14,16H2,1-2H3,(H2,29,35)(H,30,31).
What are the key properties of 2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 513.55 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 175716009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).