5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C19H17ClN4O3 — CID 91093259

IUPAC5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(Cl)c(C4C=NN(C)C4)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C19H17ClN4O3/c1-10-3-4-12(5-13(10)18(25)26)27-19-22-16-6-14(11-8-21-24(2)9-11)15(20)7-17(16)23-19/h3-8,11H,9H2,1-2H3,(H,22,23)(H,25,26)
InChIKeySOCQSJKXDVHXFB-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.03
Rot. Bonds4

About 5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 91093259) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID91093259
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(Cl)c(C4C=NN(C)C4)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C19H17ClN4O3/c1-10-3-4-12(5-13(10)18(25)26)27-19-22-16-6-14(11-8-21-24(2)9-11)15(20)7-17(16)23-19/h3-8,11H,9H2,1-2H3,(H,22,23)(H,25,26)
InChIKeySOCQSJKXDVHXFB-UHFFFAOYSA-N
XLogP4.03
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 91093259) is 5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(Cl)c(C4C=NN(C)C4)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is SOCQSJKXDVHXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-10-3-4-12(5-13(10)18(25)26)27-19-22-16-6-14(11-8-21-24(2)9-11)15(20)7-17(16)23-19/h3-8,11H,9H2,1-2H3,(H,22,23)(H,25,26).
What are the key properties of 5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 384.82 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 91093259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).