5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H18F6N4O2 — CID 2884479

IUPAC5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3N2)cc1
InChIInChI=1S/C22H18F6N4O2/c1-12-2-4-13(5-3-12)17-10-18(21(23,24)25)32-19(31-17)16(11-29-32)20(33)30-14-6-8-15(9-7-14)34-22(26,27)28/h2-9,11,17-18,31H,10H2,1H3,(H,30,33)
InChIKeyJKJNFOHBTCPXLK-UHFFFAOYSA-N
MW484.40 g/mol
LogP6.00
Rot. Bonds4

About 5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 2884479) has the molecular formula C22H18F6N4O2 and a molecular weight of 484.40 g/mol. Its IUPAC name is 5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID2884479
Molecular FormulaC22H18F6N4O2
Molecular Weight484.40 g/mol
Exact Mass484.13
IUPAC Name5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3N2)cc1
InChIInChI=1S/C22H18F6N4O2/c1-12-2-4-13(5-3-12)17-10-18(21(23,24)25)32-19(31-17)16(11-29-32)20(33)30-14-6-8-15(9-7-14)34-22(26,27)28/h2-9,11,17-18,31H,10H2,1H3,(H,30,33)
InChIKeyJKJNFOHBTCPXLK-UHFFFAOYSA-N
XLogP6.00
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.40
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 2884479) is 5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3N2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JKJNFOHBTCPXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4O2/c1-12-2-4-13(5-3-12)17-10-18(21(23,24)25)32-19(31-17)16(11-29-32)20(33)30-14-6-8-15(9-7-14)34-22(26,27)28/h2-9,11,17-18,31H,10H2,1H3,(H,30,33).
What are the key properties of 5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 484.40 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 2884479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).