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

C23H24N6O3 — CID 138976714

IUPAC2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C[C@@H](O)c1ccccc1
InChIInChI=1S/C23H24N6O3/c1-3-29-19(11-14(2)27-29)22(32)26-23-25-17-12-16(21(24)31)9-10-18(17)28(23)13-20(30)15-7-5-4-6-8-15/h4-12,20,30H,3,13H2,1-2H3,(H2,24,31)(H,25,26,32)/t20-/m1/s1
InChIKeyNMXJYHHOVIHSBO-HXUWFJFHSA-N
MW432.48 g/mol
LogP2.65
Rot. Bonds7

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

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide (PubChem CID 138976714) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide
PubChem CID138976714
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C[C@@H](O)c1ccccc1
InChIInChI=1S/C23H24N6O3/c1-3-29-19(11-14(2)27-29)22(32)26-23-25-17-12-16(21(24)31)9-10-18(17)28(23)13-20(30)15-7-5-4-6-8-15/h4-12,20,30H,3,13H2,1-2H3,(H2,24,31)(H,25,26,32)/t20-/m1/s1
InChIKeyNMXJYHHOVIHSBO-HXUWFJFHSA-N
XLogP2.65
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.65
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-carboxamide?
The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide (CID 138976714) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=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-carboxamide?
The InChIKey is NMXJYHHOVIHSBO-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-3-29-19(11-14(2)27-29)22(32)26-23-25-17-12-16(21(24)31)9-10-18(17)28(23)13-20(30)15-7-5-4-6-8-15/h4-12,20,30H,3,13H2,1-2H3,(H2,24,31)(H,25,26,32)/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-carboxamide?
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 2.65, 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-carboxamide is sourced from PubChem (CID 138976714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).