(1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate

C23H23ClN4O3 — CID 158690856

IUPAC(1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate
SMILESCOc1cc(Cl)ccc1-c1nn(C)c(CC(=O)OCc2ccc3c(c2)ncn3C)c1C
InChIInChI=1S/C23H23ClN4O3/c1-14-20(28(3)26-23(14)17-7-6-16(24)10-21(17)30-4)11-22(29)31-12-15-5-8-19-18(9-15)25-13-27(19)2/h5-10,13H,11-12H2,1-4H3
InChIKeyIGIFPTHOFUFEFR-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.23
Rot. Bonds6

About (1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate

(1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate (PubChem CID 158690856) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate
PubChem CID158690856
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name(1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate
SMILESCOc1cc(Cl)ccc1-c1nn(C)c(CC(=O)OCc2ccc3c(c2)ncn3C)c1C
InChIInChI=1S/C23H23ClN4O3/c1-14-20(28(3)26-23(14)17-7-6-16(24)10-21(17)30-4)11-22(29)31-12-15-5-8-19-18(9-15)25-13-27(19)2/h5-10,13H,11-12H2,1-4H3
InChIKeyIGIFPTHOFUFEFR-UHFFFAOYSA-N
XLogP4.23
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate?
The IUPAC name of (1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate (CID 158690856) is (1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate?
The canonical SMILES for (1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate is COc1cc(Cl)ccc1-c1nn(C)c(CC(=O)OCc2ccc3c(c2)ncn3C)c1C.
What is the InChIKey of (1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate?
The InChIKey is IGIFPTHOFUFEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-14-20(28(3)26-23(14)17-7-6-16(24)10-21(17)30-4)11-22(29)31-12-15-5-8-19-18(9-15)25-13-27(19)2/h5-10,13H,11-12H2,1-4H3.
What are the key properties of (1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate?
(1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate has a molecular weight of 438.92 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl)methyl 2-[3-(4-chloro-2-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]acetate is sourced from PubChem (CID 158690856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).