2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C27H26N4O2 — CID 122197974

IUPAC2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4cc5ccccc5cc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H26N4O2/c1-3-22-21(15-26(32)33)25(4-2)31(30-22)16-17-9-11-18(12-10-17)27-28-23-13-19-7-5-6-8-20(19)14-24(23)29-27/h5-14H,3-4,15-16H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyRUDYHYKTNHTFSF-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.38
Rot. Bonds7

About 2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 122197974) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID122197974
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4cc5ccccc5cc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H26N4O2/c1-3-22-21(15-26(32)33)25(4-2)31(30-22)16-17-9-11-18(12-10-17)27-28-23-13-19-7-5-6-8-20(19)14-24(23)29-27/h5-14H,3-4,15-16H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyRUDYHYKTNHTFSF-UHFFFAOYSA-N
XLogP5.38
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 122197974) is 2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4cc5ccccc5cc4[nH]3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is RUDYHYKTNHTFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-3-22-21(15-26(32)33)25(4-2)31(30-22)16-17-9-11-18(12-10-17)27-28-23-13-19-7-5-6-8-20(19)14-24(23)29-27/h5-14H,3-4,15-16H2,1-2H3,(H,28,29)(H,32,33).
What are the key properties of 2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 438.53 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(1H-benzo[f]benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 122197974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).