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

C23H23ClN4O2 — CID 66550936

IUPAC2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H23ClN4O2/c1-3-18-17(12-22(29)30)21(4-2)28(27-18)13-14-5-7-15(8-6-14)23-25-19-10-9-16(24)11-20(19)26-23/h5-11H,3-4,12-13H2,1-2H3,(H,25,26)(H,29,30)
InChIKeySJMPMSJGLXCAEZ-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.88
Rot. Bonds7

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

2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 66550936) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID66550936
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H23ClN4O2/c1-3-18-17(12-22(29)30)21(4-2)28(27-18)13-14-5-7-15(8-6-14)23-25-19-10-9-16(24)11-20(19)26-23/h5-11H,3-4,12-13H2,1-2H3,(H,25,26)(H,29,30)
InChIKeySJMPMSJGLXCAEZ-UHFFFAOYSA-N
XLogP4.88
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 66550936) is 2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is SJMPMSJGLXCAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-3-18-17(12-22(29)30)21(4-2)28(27-18)13-14-5-7-15(8-6-14)23-25-19-10-9-16(24)11-20(19)26-23/h5-11H,3-4,12-13H2,1-2H3,(H,25,26)(H,29,30).
What are the key properties of 2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 422.92 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 66550936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).