3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

C22H21ClN4O3 — CID 16502119

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2)c(C)c1Cl
InChIInChI=1S/C22H21ClN4O3/c1-14-20(23)15(2)27(25-14)17-10-8-16(9-11-17)21(28)30-13-5-12-26-19-7-4-3-6-18(19)24-22(26)29/h3-4,6-11H,5,12-13H2,1-2H3,(H,24,29)
InChIKeyBMZKLOKPZRWSGO-UHFFFAOYSA-N
MW424.89 g/mol
LogP4.03
Rot. Bonds6

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 16502119) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID16502119
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2)c(C)c1Cl
InChIInChI=1S/C22H21ClN4O3/c1-14-20(23)15(2)27(25-14)17-10-8-16(9-11-17)21(28)30-13-5-12-26-19-7-4-3-6-18(19)24-22(26)29/h3-4,6-11H,5,12-13H2,1-2H3,(H,24,29)
InChIKeyBMZKLOKPZRWSGO-UHFFFAOYSA-N
XLogP4.03
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (CID 16502119) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is Cc1nn(-c2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2)c(C)c1Cl.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is BMZKLOKPZRWSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-14-20(23)15(2)27(25-14)17-10-8-16(9-11-17)21(28)30-13-5-12-26-19-7-4-3-6-18(19)24-22(26)29/h3-4,6-11H,5,12-13H2,1-2H3,(H,24,29).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 424.89 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 16502119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).