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

C24H26N4O2 — CID 122197997

IUPAC2-[3,5-diethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccccc4n3C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H26N4O2/c1-4-19-18(14-23(29)30)21(5-2)28(26-19)15-16-10-12-17(13-11-16)24-25-20-8-6-7-9-22(20)27(24)3/h6-13H,4-5,14-15H2,1-3H3,(H,29,30)
InChIKeyKGNBBHLTKLAWJT-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.24
Rot. Bonds7

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

2-[3,5-diethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 122197997) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID122197997
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name2-[3,5-diethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccccc4n3C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H26N4O2/c1-4-19-18(14-23(29)30)21(5-2)28(26-19)15-16-10-12-17(13-11-16)24-25-20-8-6-7-9-22(20)27(24)3/h6-13H,4-5,14-15H2,1-3H3,(H,29,30)
InChIKeyKGNBBHLTKLAWJT-UHFFFAOYSA-N
XLogP4.24
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 122197997) is 2-[3,5-diethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4ccccc4n3C)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is KGNBBHLTKLAWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-4-19-18(14-23(29)30)21(5-2)28(26-19)15-16-10-12-17(13-11-16)24-25-20-8-6-7-9-22(20)27(24)3/h6-13H,4-5,14-15H2,1-3H3,(H,29,30).
What are the key properties of 2-[3,5-diethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 402.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-(1-methylbenzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 122197997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).