3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid

C13H10Cl2N4O2 — CID 82005765

IUPAC3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2cn[nH]c2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C13H10Cl2N4O2/c14-8-3-10-11(4-9(8)15)19(2-1-12(20)21)13(18-10)7-5-16-17-6-7/h3-6H,1-2H2,(H,16,17)(H,20,21)
InChIKeyNUNTZYZFSZCJAT-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.21
Rot. Bonds4

About 3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid

3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid (PubChem CID 82005765) has the molecular formula C13H10Cl2N4O2 and a molecular weight of 325.16 g/mol. Its IUPAC name is 3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid
PubChem CID82005765
Molecular FormulaC13H10Cl2N4O2
Molecular Weight325.16 g/mol
Exact Mass324.02
IUPAC Name3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2cn[nH]c2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C13H10Cl2N4O2/c14-8-3-10-11(4-9(8)15)19(2-1-12(20)21)13(18-10)7-5-16-17-6-7/h3-6H,1-2H2,(H,16,17)(H,20,21)
InChIKeyNUNTZYZFSZCJAT-UHFFFAOYSA-N
XLogP3.21
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid (CID 82005765) is 3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid is O=C(O)CCn1c(-c2cn[nH]c2)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid?
The InChIKey is NUNTZYZFSZCJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4O2/c14-8-3-10-11(4-9(8)15)19(2-1-12(20)21)13(18-10)7-5-16-17-6-7/h3-6H,1-2H2,(H,16,17)(H,20,21).
What are the key properties of 3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid?
3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid has a molecular weight of 325.16 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 82005765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).