ethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate

C10H13FN2O3 — CID 138584785

IUPACethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1c(F)c(=O)[nH]n1CC1CC1
InChIInChI=1S/C10H13FN2O3/c1-2-16-10(15)8-7(11)9(14)12-13(8)5-6-3-4-6/h6H,2-5H2,1H3,(H,12,14)
InChIKeyZDLTWNGOMRSGTI-UHFFFAOYSA-N
MW228.22 g/mol
LogP0.90
Rot. Bonds4

About ethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate

ethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate (PubChem CID 138584785) has the molecular formula C10H13FN2O3 and a molecular weight of 228.22 g/mol. Its IUPAC name is ethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate
PubChem CID138584785
Molecular FormulaC10H13FN2O3
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Nameethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1c(F)c(=O)[nH]n1CC1CC1
InChIInChI=1S/C10H13FN2O3/c1-2-16-10(15)8-7(11)9(14)12-13(8)5-6-3-4-6/h6H,2-5H2,1H3,(H,12,14)
InChIKeyZDLTWNGOMRSGTI-UHFFFAOYSA-N
XLogP0.90
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate (CID 138584785) is ethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate is CCOC(=O)c1c(F)c(=O)[nH]n1CC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate?
The InChIKey is ZDLTWNGOMRSGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O3/c1-2-16-10(15)8-7(11)9(14)12-13(8)5-6-3-4-6/h6H,2-5H2,1H3,(H,12,14).
What are the key properties of ethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate?
ethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate has a molecular weight of 228.22 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 138584785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).