4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid

C25H26ClF3N4O3 — CID 145296855

IUPAC4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid
SMILESCNC(C)c1ccc(C(=O)O)cc1.O=Cc1c(C(F)(F)F)nn2c1N(Cc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C15H13ClF3N3O.C10H13NO2/c16-11-4-2-10(3-5-11)8-21-6-1-7-22-14(21)12(9-23)13(20-22)15(17,18)19;1-7(11-2)8-3-5-9(6-4-8)10(12)13/h2-5,9H,1,6-8H2;3-7,11H,1-2H3,(H,12,13)
InChIKeyZFIDZZFVUBWLKV-UHFFFAOYSA-N
MW522.96 g/mol
LogP5.44
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid

4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid (PubChem CID 145296855) has the molecular formula C25H26ClF3N4O3 and a molecular weight of 522.96 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid
PubChem CID145296855
Molecular FormulaC25H26ClF3N4O3
Molecular Weight522.96 g/mol
Exact Mass522.16
IUPAC Name4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid
SMILESCNC(C)c1ccc(C(=O)O)cc1.O=Cc1c(C(F)(F)F)nn2c1N(Cc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C15H13ClF3N3O.C10H13NO2/c16-11-4-2-10(3-5-11)8-21-6-1-7-22-14(21)12(9-23)13(20-22)15(17,18)19;1-7(11-2)8-3-5-9(6-4-8)10(12)13/h2-5,9H,1,6-8H2;3-7,11H,1-2H3,(H,12,13)
InChIKeyZFIDZZFVUBWLKV-UHFFFAOYSA-N
XLogP5.44
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.96
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid (CID 145296855) is 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid is CNC(C)c1ccc(C(=O)O)cc1.O=Cc1c(C(F)(F)F)nn2c1N(Cc1ccc(Cl)cc1)CCC2.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid?
The InChIKey is ZFIDZZFVUBWLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O.C10H13NO2/c16-11-4-2-10(3-5-11)8-21-6-1-7-22-14(21)12(9-23)13(20-22)15(17,18)19;1-7(11-2)8-3-5-9(6-4-8)10(12)13/h2-5,9H,1,6-8H2;3-7,11H,1-2H3,(H,12,13).
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid?
4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid has a molecular weight of 522.96 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;4-[1-(methylamino)ethyl]benzoic acid is sourced from PubChem (CID 145296855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).