2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C25H28N4O2 — CID 122197987

IUPAC2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C25H28N4O2/c1-15-20(13-23(30)31)16(2)29(28-15)14-17-6-8-18(9-7-17)24-26-21-11-10-19(25(3,4)5)12-22(21)27-24/h6-12H,13-14H2,1-5H3,(H,26,27)(H,30,31)
InChIKeyKOIBIADLGRZWDP-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.02
Rot. Bonds5

About 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 122197987) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID122197987
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C25H28N4O2/c1-15-20(13-23(30)31)16(2)29(28-15)14-17-6-8-18(9-7-17)24-26-21-11-10-19(25(3,4)5)12-22(21)27-24/h6-12H,13-14H2,1-5H3,(H,26,27)(H,30,31)
InChIKeyKOIBIADLGRZWDP-UHFFFAOYSA-N
XLogP5.02
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 62705036
2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66550936
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66550940
2-[1-[[4-(6-bromo-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66550941
2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66551141
2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 66551342
2-[1-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122197971
2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122197973
2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122197974
2-[3,5-diethyl-1-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122197975
2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122197981
2-[1-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122198004

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 122197987) is 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is KOIBIADLGRZWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-15-20(13-23(30)31)16(2)29(28-15)14-17-6-8-18(9-7-17)24-26-21-11-10-19(25(3,4)5)12-22(21)27-24/h6-12H,13-14H2,1-5H3,(H,26,27)(H,30,31).
What are the key properties of 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 416.53 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122197987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).