ethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate

C28H24N4O3 — CID 54768658

IUPACethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(-c3ccccc3C#N)cc2)nc1N(C(C)=O)c1ccccc1
InChIInChI=1S/C28H24N4O3/c1-3-35-28(34)26-19-31(30-27(26)32(20(2)33)24-10-5-4-6-11-24)18-21-13-15-22(16-14-21)25-12-8-7-9-23(25)17-29/h4-16,19H,3,18H2,1-2H3
InChIKeyHXMLVXGLDJFMPX-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.33
Rot. Bonds7

About ethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate

ethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 54768658) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is ethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate
PubChem CID54768658
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Nameethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(-c3ccccc3C#N)cc2)nc1N(C(C)=O)c1ccccc1
InChIInChI=1S/C28H24N4O3/c1-3-35-28(34)26-19-31(30-27(26)32(20(2)33)24-10-5-4-6-11-24)18-21-13-15-22(16-14-21)25-12-8-7-9-23(25)17-29/h4-16,19H,3,18H2,1-2H3
InChIKeyHXMLVXGLDJFMPX-UHFFFAOYSA-N
XLogP5.33
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate (CID 54768658) is ethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(-c3ccccc3C#N)cc2)nc1N(C(C)=O)c1ccccc1.
What is the InChIKey of ethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is HXMLVXGLDJFMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-3-35-28(34)26-19-31(30-27(26)32(20(2)33)24-10-5-4-6-11-24)18-21-13-15-22(16-14-21)25-12-8-7-9-23(25)17-29/h4-16,19H,3,18H2,1-2H3.
What are the key properties of ethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate?
ethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 464.53 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 54768658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).