ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate

C8H9ClF2N2O2 — CID 66583540

IUPACethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)Cl)n[nH]c1C
InChIInChI=1S/C8H9ClF2N2O2/c1-3-15-7(14)5-4(2)12-13-6(5)8(9,10)11/h3H2,1-2H3,(H,12,13)
InChIKeyKBGQBDDCPDOHSK-UHFFFAOYSA-N
MW238.62 g/mol
LogP2.18
Rot. Bonds3

About ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate

ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 66583540) has the molecular formula C8H9ClF2N2O2 and a molecular weight of 238.62 g/mol. Its IUPAC name is ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID66583540
Molecular FormulaC8H9ClF2N2O2
Molecular Weight238.62 g/mol
Exact Mass238.03
IUPAC Nameethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)Cl)n[nH]c1C
InChIInChI=1S/C8H9ClF2N2O2/c1-3-15-7(14)5-4(2)12-13-6(5)8(9,10)11/h3H2,1-2H3,(H,12,13)
InChIKeyKBGQBDDCPDOHSK-UHFFFAOYSA-N
XLogP2.18
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.62
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate (CID 66583540) is ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)Cl)n[nH]c1C.
What is the InChIKey of ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is KBGQBDDCPDOHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O2/c1-3-15-7(14)5-4(2)12-13-6(5)8(9,10)11/h3H2,1-2H3,(H,12,13).
What are the key properties of ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate?
ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 238.62 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[chloro(difluoro)methyl]-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 66583540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).