methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate

C14H14Cl2N2O2 — CID 61381135

IUPACmethyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C14H14Cl2N2O2/c1-8-11(7-14(19)20-3)9(2)18(17-8)13-5-4-10(15)6-12(13)16/h4-6H,7H2,1-3H3
InChIKeySNBYHLYLJVNQMV-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.51
Rot. Bonds3

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

methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 61381135) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID61381135
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Namemethyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C14H14Cl2N2O2/c1-8-11(7-14(19)20-3)9(2)18(17-8)13-5-4-10(15)6-12(13)16/h4-6H,7H2,1-3H3
InChIKeySNBYHLYLJVNQMV-UHFFFAOYSA-N
XLogP3.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid
CID 119171332
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 86998087
methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381106
N-[(2S)-1-aminopropan-2-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 120506491
2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid
CID 119205994
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-piperidin-4-ylacetamide
CID 119390343
5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid
CID 119234526
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
CID 60509074
ethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate
CID 97307697
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide
CID 60508564
N-(3-amino-2,2-dimethylpropyl)-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
CID 119656988
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119514667

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate (CID 61381135) is methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate is COC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2Cl)c1C.
What is the InChIKey of methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is SNBYHLYLJVNQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-8-11(7-14(19)20-3)9(2)18(17-8)13-5-4-10(15)6-12(13)16/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 313.18 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 61381135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).