5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C24H17ClN4O3 — CID 70903174

IUPAC5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccn[nH]5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C24H17ClN4O3/c1-13-2-7-16(10-17(13)23(30)31)32-24-27-21-11-18(19(25)12-22(21)28-24)14-3-5-15(6-4-14)20-8-9-26-29-20/h2-12H,1H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyDYHZGFJZLBGMJY-UHFFFAOYSA-N
MW444.88 g/mol
LogP6.07
Rot. Bonds5

About 5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 70903174) has the molecular formula C24H17ClN4O3 and a molecular weight of 444.88 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID70903174
Molecular FormulaC24H17ClN4O3
Molecular Weight444.88 g/mol
Exact Mass444.10
IUPAC Name5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccn[nH]5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C24H17ClN4O3/c1-13-2-7-16(10-17(13)23(30)31)32-24-27-21-11-18(19(25)12-22(21)28-24)14-3-5-15(6-4-14)20-8-9-26-29-20/h2-12H,1H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyDYHZGFJZLBGMJY-UHFFFAOYSA-N
XLogP6.07
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.88
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 70903174) is 5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccn[nH]5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is DYHZGFJZLBGMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O3/c1-13-2-7-16(10-17(13)23(30)31)32-24-27-21-11-18(19(25)12-22(21)28-24)14-3-5-15(6-4-14)20-8-9-26-29-20/h2-12H,1H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 444.88 g/mol, XLogP of 6.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 70903174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).