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

C24H26N4O3 — CID 122197992

IUPAC2-[3,5-diethyl-1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccc(OC)cc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H26N4O3/c1-4-19-18(13-23(29)30)22(5-2)28(27-19)14-15-6-8-16(9-7-15)24-25-20-11-10-17(31-3)12-21(20)26-24/h6-12H,4-5,13-14H2,1-3H3,(H,25,26)(H,29,30)
InChIKeyOLEGLKRZWQNQHX-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.24
Rot. Bonds8

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

2-[3,5-diethyl-1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 122197992) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID122197992
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name2-[3,5-diethyl-1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccc(OC)cc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H26N4O3/c1-4-19-18(13-23(29)30)22(5-2)28(27-19)14-15-6-8-16(9-7-15)24-25-20-11-10-17(31-3)12-21(20)26-24/h6-12H,4-5,13-14H2,1-3H3,(H,25,26)(H,29,30)
InChIKeyOLEGLKRZWQNQHX-UHFFFAOYSA-N
XLogP4.24
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 122197992) is 2-[3,5-diethyl-1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4ccc(OC)cc4[nH]3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is OLEGLKRZWQNQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-4-19-18(13-23(29)30)22(5-2)28(27-19)14-15-6-8-16(9-7-15)24-25-20-11-10-17(31-3)12-21(20)26-24/h6-12H,4-5,13-14H2,1-3H3,(H,25,26)(H,29,30).
What are the key properties of 2-[3,5-diethyl-1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 418.50 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 122197992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).