methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate

C12H10Cl2N2O3 — CID 7017513

IUPACmethyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(COc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H10Cl2N2O3/c1-18-12(17)10-4-5-16(15-10)7-19-11-3-2-8(13)6-9(11)14/h2-6H,7H2,1H3
InChIKeyHRLGVJKJNPAVMM-UHFFFAOYSA-N
MW301.13 g/mol
LogP3.01
Rot. Bonds4

About methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate

methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate (PubChem CID 7017513) has the molecular formula C12H10Cl2N2O3 and a molecular weight of 301.13 g/mol. Its IUPAC name is methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
PubChem CID7017513
Molecular FormulaC12H10Cl2N2O3
Molecular Weight301.13 g/mol
Exact Mass300.01
IUPAC Namemethyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(COc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H10Cl2N2O3/c1-18-12(17)10-4-5-16(15-10)7-19-11-3-2-8(13)6-9(11)14/h2-6H,7H2,1H3
InChIKeyHRLGVJKJNPAVMM-UHFFFAOYSA-N
XLogP3.01
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19270375
methyl 1-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]pyrazole-3-carboxylate
CID 170886336
N-(5-chloro-2-methylphenyl)-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270117
1-[(2,4-dichlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19270392
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19296859
ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19270195
N-(2-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270205
N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19282919
4-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19270269
1-[(2,4-dichlorophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278577
N-(1-adamantyl)-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278579
1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19270157

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate (CID 7017513) is methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate is COC(=O)c1ccn(COc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate?
The InChIKey is HRLGVJKJNPAVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3/c1-18-12(17)10-4-5-16(15-10)7-19-11-3-2-8(13)6-9(11)14/h2-6H,7H2,1H3.
What are the key properties of methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate?
methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate has a molecular weight of 301.13 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 7017513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).