3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide

C24H27FN4O4 — CID 171654489

IUPAC3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide
SMILESCc1cc(F)ccc1OCCC(=O)Nc1cnn(CC(=O)N(C)CCOc2ccccc2)c1
InChIInChI=1S/C24H27FN4O4/c1-18-14-19(25)8-9-22(18)33-12-10-23(30)27-20-15-26-29(16-20)17-24(31)28(2)11-13-32-21-6-4-3-5-7-21/h3-9,14-16H,10-13,17H2,1-2H3,(H,27,30)
InChIKeyPECOYWKHTYVROJ-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.28
Rot. Bonds11

About 3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide

3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide (PubChem CID 171654489) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide
PubChem CID171654489
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide
SMILESCc1cc(F)ccc1OCCC(=O)Nc1cnn(CC(=O)N(C)CCOc2ccccc2)c1
InChIInChI=1S/C24H27FN4O4/c1-18-14-19(25)8-9-22(18)33-12-10-23(30)27-20-15-26-29(16-20)17-24(31)28(2)11-13-32-21-6-4-3-5-7-21/h3-9,14-16H,10-13,17H2,1-2H3,(H,27,30)
InChIKeyPECOYWKHTYVROJ-UHFFFAOYSA-N
XLogP3.28
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
The IUPAC name of 3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide (CID 171654489) is 3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for 3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
The canonical SMILES for 3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide is Cc1cc(F)ccc1OCCC(=O)Nc1cnn(CC(=O)N(C)CCOc2ccccc2)c1.
What is the InChIKey of 3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
The InChIKey is PECOYWKHTYVROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-18-14-19(25)8-9-22(18)33-12-10-23(30)27-20-15-26-29(16-20)17-24(31)28(2)11-13-32-21-6-4-3-5-7-21/h3-9,14-16H,10-13,17H2,1-2H3,(H,27,30).
What are the key properties of 3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide has a molecular weight of 454.50 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenoxy)-N-[1-[2-[methyl(2-phenoxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 171654489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).