ethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate

C28H27N3O3 — CID 46089781

IUPACethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)n(-c2ccc(C(=O)N3CCCC3C)cc2)n1
InChIInChI=1S/C28H27N3O3/c1-3-34-28(33)25-18-26(23-11-10-20-8-4-5-9-22(20)17-23)31(29-25)24-14-12-21(13-15-24)27(32)30-16-6-7-19(30)2/h4-5,8-15,17-19H,3,6-7,16H2,1-2H3
InChIKeyUYGLUVCURINGAY-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.49
Rot. Bonds5

About ethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate

ethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate (PubChem CID 46089781) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
PubChem CID46089781
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Nameethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)n(-c2ccc(C(=O)N3CCCC3C)cc2)n1
InChIInChI=1S/C28H27N3O3/c1-3-34-28(33)25-18-26(23-11-10-20-8-4-5-9-22(20)17-23)31(29-25)24-14-12-21(13-15-24)27(32)30-16-6-7-19(30)2/h4-5,8-15,17-19H,3,6-7,16H2,1-2H3
InChIKeyUYGLUVCURINGAY-UHFFFAOYSA-N
XLogP5.49
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 46082544
ethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 93013460
ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 46089779
ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 92820089
ethyl 1-[4-(2-ethylpiperidine-1-carbonyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate
CID 46082358
ethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
CID 92761218
(5-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 95756843
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
[(2S)-2-methylpyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 174598087
ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094228
ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 46093276
ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
CID 46081816

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate (CID 46089781) is ethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc3ccccc3c2)n(-c2ccc(C(=O)N3CCCC3C)cc2)n1.
What is the InChIKey of ethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
The InChIKey is UYGLUVCURINGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-3-34-28(33)25-18-26(23-11-10-20-8-4-5-9-22(20)17-23)31(29-25)24-14-12-21(13-15-24)27(32)30-16-6-7-19(30)2/h4-5,8-15,17-19H,3,6-7,16H2,1-2H3.
What are the key properties of ethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
ethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 46089781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).