methyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate

C7H9ClN2O2 — CID 21344841

IUPACmethyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(Cl)nn(C)c1C
InChIInChI=1S/C7H9ClN2O2/c1-4-5(7(11)12-3)6(8)9-10(4)2/h1-3H3
InChIKeyBYTGGOXBGNHFTA-UHFFFAOYSA-N
MW188.61 g/mol
LogP1.17
Rot. Bonds1

About methyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate

methyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate (PubChem CID 21344841) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is methyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate
PubChem CID21344841
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Namemethyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(Cl)nn(C)c1C
InChIInChI=1S/C7H9ClN2O2/c1-4-5(7(11)12-3)6(8)9-10(4)2/h1-3H3
InChIKeyBYTGGOXBGNHFTA-UHFFFAOYSA-N
XLogP1.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of methyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate (CID 21344841) is methyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for methyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate is COC(=O)c1c(Cl)nn(C)c1C.
What is the InChIKey of methyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is BYTGGOXBGNHFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-4-5(7(11)12-3)6(8)9-10(4)2/h1-3H3.
What are the key properties of methyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate?
methyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 188.61 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 21344841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).