methyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate

C6H6ClFN2O2 — CID 171315935

IUPACmethyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(F)c1Cl
InChIInChI=1S/C6H6ClFN2O2/c1-10-5(8)3(7)4(9-10)6(11)12-2/h1-2H3
InChIKeyGRSASGDMAJGCML-UHFFFAOYSA-N
MW192.58 g/mol
LogP1.00
Rot. Bonds1

About methyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate

methyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate (PubChem CID 171315935) has the molecular formula C6H6ClFN2O2 and a molecular weight of 192.58 g/mol. Its IUPAC name is methyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate
PubChem CID171315935
Molecular FormulaC6H6ClFN2O2
Molecular Weight192.58 g/mol
Exact Mass192.01
IUPAC Namemethyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(F)c1Cl
InChIInChI=1S/C6H6ClFN2O2/c1-10-5(8)3(7)4(9-10)6(11)12-2/h1-2H3
InChIKeyGRSASGDMAJGCML-UHFFFAOYSA-N
XLogP1.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.58
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate (CID 171315935) is methyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)c(F)c1Cl.
What is the InChIKey of methyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate?
The InChIKey is GRSASGDMAJGCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClFN2O2/c1-10-5(8)3(7)4(9-10)6(11)12-2/h1-2H3.
What are the key properties of methyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate?
methyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate has a molecular weight of 192.58 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-fluoro-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 171315935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).