benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate

C21H21ClN2O2 — CID 50888343

IUPACbenzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCc1c(C)nn(-c2ccc(Cl)c(C(=O)OCc3ccccc3)c2)c1C
InChIInChI=1S/C21H21ClN2O2/c1-4-18-14(2)23-24(15(18)3)17-10-11-20(22)19(12-17)21(25)26-13-16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3
InChIKeyIWXLQOQRUMBCQW-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.06
Rot. Bonds5

About benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate

benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 50888343) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Namebenzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID50888343
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Namebenzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCc1c(C)nn(-c2ccc(Cl)c(C(=O)OCc3ccccc3)c2)c1C
InChIInChI=1S/C21H21ClN2O2/c1-4-18-14(2)23-24(15(18)3)17-10-11-20(22)19(12-17)21(25)26-13-16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3
InChIKeyIWXLQOQRUMBCQW-UHFFFAOYSA-N
XLogP5.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-amino-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 104613148
benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 50888142
(4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888368
2-chloro-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76981750
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50884704
methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381106
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
1-(4-chlorophenyl)-4-ethyl-3,5-dimethylpyrazole
CID 50888250
(4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888431
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-phenylacetamide
CID 39035133
1-[3-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 79168257

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate (CID 50888343) is benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate is CCc1c(C)nn(-c2ccc(Cl)c(C(=O)OCc3ccccc3)c2)c1C.
What is the InChIKey of benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is IWXLQOQRUMBCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-4-18-14(2)23-24(15(18)3)17-10-11-20(22)19(12-17)21(25)26-13-16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3.
What are the key properties of benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate?
benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 368.86 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 50888343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).