5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

C22H18F6N4O2 — CID 155883809

IUPAC5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C22H18F6N4O2/c1-11-15(19(33)30-14-9-7-13(8-10-14)21(23,24)25)20(34)32-18(29-11)16(12-5-3-2-4-6-12)17(31-32)22(26,27)28/h2-10,16-18,29,31H,1H3,(H,30,33)
InChIKeyQRYSLAIVIFCFHB-UHFFFAOYSA-N
MW484.40 g/mol
LogP3.91
Rot. Bonds3

About 5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883809) has the molecular formula C22H18F6N4O2 and a molecular weight of 484.40 g/mol. Its IUPAC name is 5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883809
Molecular FormulaC22H18F6N4O2
Molecular Weight484.40 g/mol
Exact Mass484.13
IUPAC Name5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C22H18F6N4O2/c1-11-15(19(33)30-14-9-7-13(8-10-14)21(23,24)25)20(34)32-18(29-11)16(12-5-3-2-4-6-12)17(31-32)22(26,27)28/h2-10,16-18,29,31H,1H3,(H,30,33)
InChIKeyQRYSLAIVIFCFHB-UHFFFAOYSA-N
XLogP3.91
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883809) is 5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is QRYSLAIVIFCFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4O2/c1-11-15(19(33)30-14-9-7-13(8-10-14)21(23,24)25)20(34)32-18(29-11)16(12-5-3-2-4-6-12)17(31-32)22(26,27)28/h2-10,16-18,29,31H,1H3,(H,30,33).
What are the key properties of 5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 484.40 g/mol, XLogP of 3.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).