2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid

C23H25N5O3 — CID 22063829

IUPAC2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid
SMILESCCn1c(=O)n(CC)c2cc(-c3c(-c4cccc(C)c4)nn(CC(=O)O)c3N)ccc21
InChIInChI=1S/C23H25N5O3/c1-4-26-17-10-9-15(12-18(17)27(5-2)23(26)31)20-21(16-8-6-7-14(3)11-16)25-28(22(20)24)13-19(29)30/h6-12H,4-5,13,24H2,1-3H3,(H,29,30)
InChIKeyMYILWXLMMAPGRP-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.35
Rot. Bonds6

About 2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid

2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid (PubChem CID 22063829) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid
PubChem CID22063829
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid
SMILESCCn1c(=O)n(CC)c2cc(-c3c(-c4cccc(C)c4)nn(CC(=O)O)c3N)ccc21
InChIInChI=1S/C23H25N5O3/c1-4-26-17-10-9-15(12-18(17)27(5-2)23(26)31)20-21(16-8-6-7-14(3)11-16)25-28(22(20)24)13-19(29)30/h6-12H,4-5,13,24H2,1-3H3,(H,29,30)
InChIKeyMYILWXLMMAPGRP-UHFFFAOYSA-N
XLogP3.35
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-amino-4-(3-methylphenyl)-1H-imidazol-5-yl]-1,3-diethylbenzimidazol-2-one
CID 23581594
1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one
CID 22063936
1,3-diethyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-2-one
CID 23647076
N-(2-aminoethyl)-2-[4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetamide
CID 23581727
1,3-diethyl-5-[5-(3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one
CID 22063925
1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one
CID 22063941
1,3-diethyl-5-[3-(3-methylazetidin-3-yl)-5-(3-methylphenyl)imidazol-4-yl]benzimidazol-2-one
CID 23581363
3-ethyl-5-(3-methylphenyl)-2-phenylimidazol-4-amine
CID 62222262
1,3-diethyl-5-[5-(3-methylphenyl)-3-pyrrolidin-3-ylimidazol-4-yl]benzimidazol-2-one
CID 22063831
5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
CID 142168745
1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one
CID 22063802
2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid
CID 56770636

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid (CID 22063829) is 2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid is CCn1c(=O)n(CC)c2cc(-c3c(-c4cccc(C)c4)nn(CC(=O)O)c3N)ccc21.
What is the InChIKey of 2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid?
The InChIKey is MYILWXLMMAPGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-4-26-17-10-9-15(12-18(17)27(5-2)23(26)31)20-21(16-8-6-7-14(3)11-16)25-28(22(20)24)13-19(29)30/h6-12H,4-5,13,24H2,1-3H3,(H,29,30).
What are the key properties of 2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid?
2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid has a molecular weight of 419.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 22063829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).