(2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate

C20H20FN3O3 — CID 55571947

IUPAC(2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCc1cc(C)c(OC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)c(C)c1
InChIInChI=1S/C20H20FN3O3/c1-11-8-12(2)18(13(3)9-11)27-20(26)16-10-17(19(22)25)24(23-16)15-6-4-14(21)5-7-15/h4-9,17H,10H2,1-3H3,(H2,22,25)
InChIKeyJERTUJWZZXNSAG-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.78
Rot. Bonds4

About (2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate

(2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 55571947) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID55571947
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name(2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCc1cc(C)c(OC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)c(C)c1
InChIInChI=1S/C20H20FN3O3/c1-11-8-12(2)18(13(3)9-11)27-20(26)16-10-17(19(22)25)24(23-16)15-6-4-14(21)5-7-15/h4-9,17H,10H2,1-3H3,(H2,22,25)
InChIKeyJERTUJWZZXNSAG-UHFFFAOYSA-N
XLogP2.78
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of (2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate (CID 55571947) is (2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for (2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for (2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate is Cc1cc(C)c(OC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is JERTUJWZZXNSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-11-8-12(2)18(13(3)9-11)27-20(26)16-10-17(19(22)25)24(23-16)15-6-4-14(21)5-7-15/h4-9,17H,10H2,1-3H3,(H2,22,25).
What are the key properties of (2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
(2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 369.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 55571947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).