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

C14H14Cl2N2O2 — CID 61381106

IUPACmethyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)nn(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C14H14Cl2N2O2/c1-8-11(7-14(19)20-3)9(2)18(17-8)10-4-5-12(15)13(16)6-10/h4-6H,7H2,1-3H3
InChIKeyZORIWVUPNYKNKE-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.51
Rot. Bonds3

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

methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 61381106) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID61381106
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Namemethyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)nn(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C14H14Cl2N2O2/c1-8-11(7-14(19)20-3)9(2)18(17-8)10-4-5-12(15)13(16)6-10/h4-6H,7H2,1-3H3
InChIKeyZORIWVUPNYKNKE-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-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 39033208
methyl 2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpropanoate
CID 39459885
methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxypropanoate
CID 75396405
methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381135
methyl 3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995817
2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225822
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119177582
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[3-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 38977433
methyl 2-[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]acetate
CID 79204308
N-(1-amino-2-methylpropan-2-yl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride
CID 119524492
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-phenylacetamide
CID 39035133

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate (CID 61381106) is methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate is COC(=O)Cc1c(C)nn(-c2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is ZORIWVUPNYKNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-8-11(7-14(19)20-3)9(2)18(17-8)10-4-5-12(15)13(16)6-10/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
methyl 2-[1-(3,4-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-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 61381106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).