2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid

C22H22N4O2 — CID 122197984

IUPAC2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4ccccc4n3C)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H22N4O2/c1-14-18(12-21(27)28)15(2)26(24-14)13-16-8-10-17(11-9-16)22-23-19-6-4-5-7-20(19)25(22)3/h4-11H,12-13H2,1-3H3,(H,27,28)
InChIKeyZAAZZQJGOVVWDI-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.73
Rot. Bonds5

About 2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 122197984) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID122197984
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(-c3nc4ccccc4n3C)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H22N4O2/c1-14-18(12-21(27)28)15(2)26(24-14)13-16-8-10-17(11-9-16)22-23-19-6-4-5-7-20(19)25(22)3/h4-11H,12-13H2,1-3H3,(H,27,28)
InChIKeyZAAZZQJGOVVWDI-UHFFFAOYSA-N
XLogP3.73
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 122197984) is 2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(-c3nc4ccccc4n3C)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is ZAAZZQJGOVVWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-14-18(12-21(27)28)15(2)26(24-14)13-16-8-10-17(11-9-16)22-23-19-6-4-5-7-20(19)25(22)3/h4-11H,12-13H2,1-3H3,(H,27,28).
What are the key properties of 2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 374.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 122197984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).