methyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate

C17H18FN3O2 — CID 75386590

IUPACmethyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)C(C)c1c(C)nn(Cc2ccc(F)cc2C#N)c1C
InChIInChI=1S/C17H18FN3O2/c1-10(17(22)23-4)16-11(2)20-21(12(16)3)9-13-5-6-15(18)7-14(13)8-19/h5-7,10H,9H2,1-4H3
InChIKeyGFUCTFKFGUXIBC-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.84
Rot. Bonds4

About methyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate

methyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 75386590) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID75386590
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Namemethyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)C(C)c1c(C)nn(Cc2ccc(F)cc2C#N)c1C
InChIInChI=1S/C17H18FN3O2/c1-10(17(22)23-4)16-11(2)20-21(12(16)3)9-13-5-6-15(18)7-14(13)8-19/h5-7,10H,9H2,1-4H3
InChIKeyGFUCTFKFGUXIBC-UHFFFAOYSA-N
XLogP2.84
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate (CID 75386590) is methyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate is COC(=O)C(C)c1c(C)nn(Cc2ccc(F)cc2C#N)c1C.
What is the InChIKey of methyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is GFUCTFKFGUXIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-10(17(22)23-4)16-11(2)20-21(12(16)3)9-13-5-6-15(18)7-14(13)8-19/h5-7,10H,9H2,1-4H3.
What are the key properties of methyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
methyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 315.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-cyano-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 75386590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).