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

C22H22N4O3 — CID 122198008

IUPAC2-[1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc2nc(-c3ccc(Cn4nc(C)c(CC(=O)O)c4C)cc3)[nH]c2c1
InChIInChI=1S/C22H22N4O3/c1-13-18(11-21(27)28)14(2)26(25-13)12-15-4-6-16(7-5-15)22-23-19-9-8-17(29-3)10-20(19)24-22/h4-10H,11-12H2,1-3H3,(H,23,24)(H,27,28)
InChIKeyLFRAJWJJJQPSJD-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.73
Rot. Bonds6

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

2-[1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 122198008) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID122198008
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name2-[1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc2nc(-c3ccc(Cn4nc(C)c(CC(=O)O)c4C)cc3)[nH]c2c1
InChIInChI=1S/C22H22N4O3/c1-13-18(11-21(27)28)14(2)26(25-13)12-15-4-6-16(7-5-15)22-23-19-9-8-17(29-3)10-20(19)24-22/h4-10H,11-12H2,1-3H3,(H,23,24)(H,27,28)
InChIKeyLFRAJWJJJQPSJD-UHFFFAOYSA-N
XLogP3.73
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 122198008) is 2-[1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is COc1ccc2nc(-c3ccc(Cn4nc(C)c(CC(=O)O)c4C)cc3)[nH]c2c1.
What is the InChIKey of 2-[1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is LFRAJWJJJQPSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13-18(11-21(27)28)14(2)26(25-13)12-15-4-6-16(7-5-15)22-23-19-9-8-17(29-3)10-20(19)24-22/h4-10H,11-12H2,1-3H3,(H,23,24)(H,27,28).
What are the key properties of 2-[1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 390.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122198008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).