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

C7H9ClN2O2 — CID 1474962

IUPACmethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C7H9ClN2O2/c1-4-5(7(11)12-3)6(8)10(2)9-4/h1-3H3
InChIKeyXNOCNVHHKDUYDH-UHFFFAOYSA-N
MW188.61 g/mol
LogP1.17
Rot. Bonds1

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

methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 1474962) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
PubChem CID1474962
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Namemethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C7H9ClN2O2/c1-4-5(7(11)12-3)6(8)10(2)9-4/h1-3H3
InChIKeyXNOCNVHHKDUYDH-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 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate (CID 1474962) is methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate is COC(=O)c1c(C)nn(C)c1Cl.
What is the InChIKey of methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is XNOCNVHHKDUYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-4-5(7(11)12-3)6(8)10(2)9-4/h1-3H3.
What are the key properties of methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
methyl 5-chloro-1,3-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 5-chloro-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 1474962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).