ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate

C29H27N3O3 — CID 46082544

IUPACethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
SMILESC=CCN(CC=C)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C29H27N3O3/c1-4-17-31(18-5-2)28(33)22-13-15-25(16-14-22)32-27(20-26(30-32)29(34)35-6-3)24-12-11-21-9-7-8-10-23(21)19-24/h4-5,7-16,19-20H,1-2,6,17-18H2,3H3
InChIKeyARCFRPFOLBQIBP-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.68
Rot. Bonds9

About ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate

ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate (PubChem CID 46082544) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
PubChem CID46082544
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Nameethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
SMILESC=CCN(CC=C)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C29H27N3O3/c1-4-17-31(18-5-2)28(33)22-13-15-25(16-14-22)32-27(20-26(30-32)29(34)35-6-3)24-12-11-21-9-7-8-10-23(21)19-24/h4-5,7-16,19-20H,1-2,6,17-18H2,3H3
InChIKeyARCFRPFOLBQIBP-UHFFFAOYSA-N
XLogP5.68
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 46089779
ethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 93013460
ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 92820089
ethyl 1-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 46089781
ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082509
ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate
CID 46090711
ethyl 5-(4-ethylphenyl)-1-[4-[methyl(propyl)carbamoyl]phenyl]pyrazole-3-carboxylate
CID 46090761
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094228
ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92820206
ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
CID 46091224
ethyl 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 52951154

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate (CID 46082544) is ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate is C=CCN(CC=C)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc3ccccc3c2)cc1.
What is the InChIKey of ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
The InChIKey is ARCFRPFOLBQIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-4-17-31(18-5-2)28(33)22-13-15-25(16-14-22)32-27(20-26(30-32)29(34)35-6-3)24-12-11-21-9-7-8-10-23(21)19-24/h4-5,7-16,19-20H,1-2,6,17-18H2,3H3.
What are the key properties of ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[bis(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 46082544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).