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

C27H25N3O3 — CID 46089779

IUPACethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
SMILESC=CCN(C)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H25N3O3/c1-4-16-29(3)26(31)20-12-14-23(15-13-20)30-25(18-24(28-30)27(32)33-5-2)22-11-10-19-8-6-7-9-21(19)17-22/h4,6-15,17-18H,1,5,16H2,2-3H3
InChIKeyWBRCHYNDYCBPAB-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.13
Rot. Bonds7

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

ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate (PubChem CID 46089779) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
PubChem CID46089779
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Nameethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
SMILESC=CCN(C)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H25N3O3/c1-4-16-29(3)26(31)20-12-14-23(15-13-20)30-25(18-24(28-30)27(32)33-5-2)22-11-10-19-8-6-7-9-21(19)17-22/h4,6-15,17-18H,1,5,16H2,2-3H3
InChIKeyWBRCHYNDYCBPAB-UHFFFAOYSA-N
XLogP5.13
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate (CID 46089779) is ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate is C=CCN(C)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc3ccccc3c2)cc1.
What is the InChIKey of ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
The InChIKey is WBRCHYNDYCBPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-4-16-29(3)26(31)20-12-14-23(15-13-20)30-25(18-24(28-30)27(32)33-5-2)22-11-10-19-8-6-7-9-21(19)17-22/h4,6-15,17-18H,1,5,16H2,2-3H3.
What are the key properties of ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate?
ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 46089779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).