3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one

C17H23N5O2 — CID 111825017

IUPAC3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one
SMILESCc1nn(CCO)c(C)c1CNCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C17H23N5O2/c1-12-14(13(2)22(20-12)9-10-23)11-18-7-8-21-16-6-4-3-5-15(16)19-17(21)24/h3-6,18,23H,7-11H2,1-2H3,(H,19,24)
InChIKeySZXKBPFLVKIIOW-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.93
Rot. Bonds7

About 3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one

3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one (PubChem CID 111825017) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one
PubChem CID111825017
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one
SMILESCc1nn(CCO)c(C)c1CNCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C17H23N5O2/c1-12-14(13(2)22(20-12)9-10-23)11-18-7-8-21-16-6-4-3-5-15(16)19-17(21)24/h3-6,18,23H,7-11H2,1-2H3,(H,19,24)
InChIKeySZXKBPFLVKIIOW-UHFFFAOYSA-N
XLogP0.93
TPSA87.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one (CID 111825017) is 3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one is Cc1nn(CCO)c(C)c1CNCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one?
The InChIKey is SZXKBPFLVKIIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-12-14(13(2)22(20-12)9-10-23)11-18-7-8-21-16-6-4-3-5-15(16)19-17(21)24/h3-6,18,23H,7-11H2,1-2H3,(H,19,24).
What are the key properties of 3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one?
3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one has a molecular weight of 329.40 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 111825017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).