1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

C20H18N4O2 — CID 2410214

IUPAC1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3nc4ccccc4[nH]3)cc2)n1
InChIInChI=1S/C20H18N4O2/c1-13-11-14(2)24(23-13)16-9-7-15(8-10-16)20(25)26-12-19-21-17-5-3-4-6-18(17)22-19/h3-11H,12H2,1-2H3,(H,21,22)
InChIKeyKRZXZAZGJFGRSI-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.72
Rot. Bonds4

About 1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2410214) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2410214
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3nc4ccccc4[nH]3)cc2)n1
InChIInChI=1S/C20H18N4O2/c1-13-11-14(2)24(23-13)16-9-7-15(8-10-16)20(25)26-12-19-21-17-5-3-4-6-18(17)22-19/h3-11H,12H2,1-2H3,(H,21,22)
InChIKeyKRZXZAZGJFGRSI-UHFFFAOYSA-N
XLogP3.72
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of 1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2410214) is 1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCc3nc4ccccc4[nH]3)cc2)n1.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is KRZXZAZGJFGRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13-11-14(2)24(23-13)16-9-7-15(8-10-16)20(25)26-12-19-21-17-5-3-4-6-18(17)22-19/h3-11H,12H2,1-2H3,(H,21,22).
What are the key properties of 1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 346.39 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2410214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).