[4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C27H15Cl2F3N4O3 — CID 3111017

IUPAC[4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(OC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C27H15Cl2F3N4O3/c28-19-11-8-17(12-20(19)29)33-25(37)16-6-9-18(10-7-16)39-26(38)22-14-24-34-21(15-4-2-1-3-5-15)13-23(27(30,31)32)36(24)35-22/h1-14H,(H,33,37)
InChIKeyNMMOPUOIIBOEDL-UHFFFAOYSA-N
MW571.34 g/mol
LogP7.19
Rot. Bonds5

About [4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

[4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 3111017) has the molecular formula C27H15Cl2F3N4O3 and a molecular weight of 571.34 g/mol. Its IUPAC name is [4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID3111017
Molecular FormulaC27H15Cl2F3N4O3
Molecular Weight571.34 g/mol
Exact Mass570.05
IUPAC Name[4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(OC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C27H15Cl2F3N4O3/c28-19-11-8-17(12-20(19)29)33-25(37)16-6-9-18(10-7-16)39-26(38)22-14-24-34-21(15-4-2-1-3-5-15)13-23(27(30,31)32)36(24)35-22/h1-14H,(H,33,37)
InChIKeyNMMOPUOIIBOEDL-UHFFFAOYSA-N
XLogP7.19
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.34
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 3111017) is [4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(OC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc1.
What is the InChIKey of [4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is NMMOPUOIIBOEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15Cl2F3N4O3/c28-19-11-8-17(12-20(19)29)33-25(37)16-6-9-18(10-7-16)39-26(38)22-14-24-34-21(15-4-2-1-3-5-15)13-23(27(30,31)32)36(24)35-22/h1-14H,(H,33,37).
What are the key properties of [4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
[4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 571.34 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichlorophenyl)carbamoyl]phenyl] 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 3111017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).