2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid

C23H23N5O4 — CID 164623998

IUPAC2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)ccc2n1C[C@@H](O)c1ccccc1
InChIInChI=1S/C23H23N5O4/c1-3-28-19(11-14(2)26-28)21(30)25-23-24-17-12-16(22(31)32)9-10-18(17)27(23)13-20(29)15-7-5-4-6-8-15/h4-12,20,29H,3,13H2,1-2H3,(H,31,32)(H,24,25,30)/t20-/m1/s1
InChIKeyIIZAWGXFXZVVAS-HXUWFJFHSA-N
MW433.47 g/mol
LogP3.25
Rot. Bonds7

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid (PubChem CID 164623998) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid
PubChem CID164623998
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)ccc2n1C[C@@H](O)c1ccccc1
InChIInChI=1S/C23H23N5O4/c1-3-28-19(11-14(2)26-28)21(30)25-23-24-17-12-16(22(31)32)9-10-18(17)27(23)13-20(29)15-7-5-4-6-8-15/h4-12,20,29H,3,13H2,1-2H3,(H,31,32)(H,24,25,30)/t20-/m1/s1
InChIKeyIIZAWGXFXZVVAS-HXUWFJFHSA-N
XLogP3.25
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid (CID 164623998) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)ccc2n1C[C@@H](O)c1ccccc1.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid?
The InChIKey is IIZAWGXFXZVVAS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-3-28-19(11-14(2)26-28)21(30)25-23-24-17-12-16(22(31)32)9-10-18(17)27(23)13-20(29)15-7-5-4-6-8-15/h4-12,20,29H,3,13H2,1-2H3,(H,31,32)(H,24,25,30)/t20-/m1/s1.
What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid?
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid has a molecular weight of 433.47 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164623998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).