ethyl 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate

C23H21ClF3N3O3 — CID 19852078

IUPACethyl 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
SMILESC=CCC1(C(=O)OCC)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3N3O3/c1-3-13-22(20(31)33-4-2)14-30(29-19(22)15-5-9-17(24)10-6-15)21(32)28-18-11-7-16(8-12-18)23(25,26)27/h3,5-12H,1,4,13-14H2,2H3,(H,28,32)
InChIKeySDWAOSBCNSLJGT-UHFFFAOYSA-N
MW479.89 g/mol
LogP5.74
Rot. Bonds6

About ethyl 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate

ethyl 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate (PubChem CID 19852078) has the molecular formula C23H21ClF3N3O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
PubChem CID19852078
Molecular FormulaC23H21ClF3N3O3
Molecular Weight479.89 g/mol
Exact Mass479.12
IUPAC Nameethyl 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
SMILESC=CCC1(C(=O)OCC)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3N3O3/c1-3-13-22(20(31)33-4-2)14-30(29-19(22)15-5-9-17(24)10-6-15)21(32)28-18-11-7-16(8-12-18)23(25,26)27/h3,5-12H,1,4,13-14H2,2H3,(H,28,32)
InChIKeySDWAOSBCNSLJGT-UHFFFAOYSA-N
XLogP5.74
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.89
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate (CID 19852078) is ethyl 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate is C=CCC1(C(=O)OCC)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The InChIKey is SDWAOSBCNSLJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3/c1-3-13-22(20(31)33-4-2)14-30(29-19(22)15-5-9-17(24)10-6-15)21(32)28-18-11-7-16(8-12-18)23(25,26)27/h3,5-12H,1,4,13-14H2,2H3,(H,28,32).
What are the key properties of ethyl 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
ethyl 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate has a molecular weight of 479.89 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-4-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).