ethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate

C19H25FN2O3 — CID 126654488

IUPACethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate
SMILESCCCOc1cc(F)cc(-c2cnn(C(C(=O)OCC)C(C)C)c2)c1
InChIInChI=1S/C19H25FN2O3/c1-5-7-25-17-9-14(8-16(20)10-17)15-11-21-22(12-15)18(13(3)4)19(23)24-6-2/h8-13,18H,5-7H2,1-4H3
InChIKeyMWFCONLICPWLAX-UHFFFAOYSA-N
MW348.42 g/mol
LogP4.24
Rot. Bonds8

About ethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate

ethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate (PubChem CID 126654488) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate
PubChem CID126654488
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Nameethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate
SMILESCCCOc1cc(F)cc(-c2cnn(C(C(=O)OCC)C(C)C)c2)c1
InChIInChI=1S/C19H25FN2O3/c1-5-7-25-17-9-14(8-16(20)10-17)15-11-21-22(12-15)18(13(3)4)19(23)24-6-2/h8-13,18H,5-7H2,1-4H3
InChIKeyMWFCONLICPWLAX-UHFFFAOYSA-N
XLogP4.24
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate (CID 126654488) is ethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate is CCCOc1cc(F)cc(-c2cnn(C(C(=O)OCC)C(C)C)c2)c1.
What is the InChIKey of ethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate?
The InChIKey is MWFCONLICPWLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-5-7-25-17-9-14(8-16(20)10-17)15-11-21-22(12-15)18(13(3)4)19(23)24-6-2/h8-13,18H,5-7H2,1-4H3.
What are the key properties of ethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate?
ethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate has a molecular weight of 348.42 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate is sourced from PubChem (CID 126654488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).