methyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate

C20H16ClFN4O2 — CID 137458601

IUPACmethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)ncn2-c1c(-c2ccc(F)cc2Cl)c(C)nn1C
InChIInChI=1S/C20H16ClFN4O2/c1-11-18(14-6-5-13(22)9-15(14)21)19(25(2)24-11)26-10-23-16-8-12(20(27)28-3)4-7-17(16)26/h4-10H,1-3H3
InChIKeyTUKLSOUYFCFLAY-UHFFFAOYSA-N
MW398.83 g/mol
LogP4.31
Rot. Bonds3

About methyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate

methyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate (PubChem CID 137458601) has the molecular formula C20H16ClFN4O2 and a molecular weight of 398.83 g/mol. Its IUPAC name is methyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate
PubChem CID137458601
Molecular FormulaC20H16ClFN4O2
Molecular Weight398.83 g/mol
Exact Mass398.09
IUPAC Namemethyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)ncn2-c1c(-c2ccc(F)cc2Cl)c(C)nn1C
InChIInChI=1S/C20H16ClFN4O2/c1-11-18(14-6-5-13(22)9-15(14)21)19(25(2)24-11)26-10-23-16-8-12(20(27)28-3)4-7-17(16)26/h4-10H,1-3H3
InChIKeyTUKLSOUYFCFLAY-UHFFFAOYSA-N
XLogP4.31
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate (CID 137458601) is methyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)ncn2-c1c(-c2ccc(F)cc2Cl)c(C)nn1C.
What is the InChIKey of methyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate?
The InChIKey is TUKLSOUYFCFLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2/c1-11-18(14-6-5-13(22)9-15(14)21)19(25(2)24-11)26-10-23-16-8-12(20(27)28-3)4-7-17(16)26/h4-10H,1-3H3.
What are the key properties of methyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate?
methyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate has a molecular weight of 398.83 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 137458601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).