methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate

C27H27N3O3 — CID 171792121

IUPACmethyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1C(=O)NC(C)c1cc(-c2cnn(C)c2)cc2ccccc12
InChIInChI=1S/C27H27N3O3/c1-18(29-27(32)24-11-7-4-8-19(24)12-13-26(31)33-3)25-15-21(22-16-28-30(2)17-22)14-20-9-5-6-10-23(20)25/h4-11,14-18H,12-13H2,1-3H3,(H,29,32)
InChIKeyAUDOQWMTRIMVQO-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.84
Rot. Bonds7

About methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate

methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate (PubChem CID 171792121) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate
PubChem CID171792121
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Namemethyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1C(=O)NC(C)c1cc(-c2cnn(C)c2)cc2ccccc12
InChIInChI=1S/C27H27N3O3/c1-18(29-27(32)24-11-7-4-8-19(24)12-13-26(31)33-3)25-15-21(22-16-28-30(2)17-22)14-20-9-5-6-10-23(20)25/h4-11,14-18H,12-13H2,1-3H3,(H,29,32)
InChIKeyAUDOQWMTRIMVQO-UHFFFAOYSA-N
XLogP4.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate?
The IUPAC name of methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate (CID 171792121) is methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate is COC(=O)CCc1ccccc1C(=O)NC(C)c1cc(-c2cnn(C)c2)cc2ccccc12.
What is the InChIKey of methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate?
The InChIKey is AUDOQWMTRIMVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-18(29-27(32)24-11-7-4-8-19(24)12-13-26(31)33-3)25-15-21(22-16-28-30(2)17-22)14-20-9-5-6-10-23(20)25/h4-11,14-18H,12-13H2,1-3H3,(H,29,32).
What are the key properties of methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate?
methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate has a molecular weight of 441.53 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate is sourced from PubChem (CID 171792121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).