methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate

C18H19ClN4O4 — CID 157448712

IUPACmethyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1C.COC(=O)c1cn[nH]c1C
InChIInChI=1S/C12H11ClN2O2.C6H8N2O2/c1-8-11(12(16)17-2)7-15(14-8)10-5-3-9(13)4-6-10;1-4-5(3-7-8-4)6(9)10-2/h3-7H,1-2H3;3H,1-2H3,(H,7,8)
InChIKeyBSNQOWPEUJLKIF-UHFFFAOYSA-N
MW390.83 g/mol
LogP3.13
Rot. Bonds3

About methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate

methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 157448712) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate
PubChem CID157448712
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC Namemethyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1C.COC(=O)c1cn[nH]c1C
InChIInChI=1S/C12H11ClN2O2.C6H8N2O2/c1-8-11(12(16)17-2)7-15(14-8)10-5-3-9(13)4-6-10;1-4-5(3-7-8-4)6(9)10-2/h3-7H,1-2H3;3H,1-2H3,(H,7,8)
InChIKeyBSNQOWPEUJLKIF-UHFFFAOYSA-N
XLogP3.13
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate (CID 157448712) is methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate is COC(=O)c1cn(-c2ccc(Cl)cc2)nc1C.COC(=O)c1cn[nH]c1C.
What is the InChIKey of methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is BSNQOWPEUJLKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2.C6H8N2O2/c1-8-11(12(16)17-2)7-15(14-8)10-5-3-9(13)4-6-10;1-4-5(3-7-8-4)6(9)10-2/h3-7H,1-2H3;3H,1-2H3,(H,7,8).
What are the key properties of methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate?
methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 390.83 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 157448712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).