N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H16ClF3N4O — CID 2883899

IUPACN-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2
InChIInChI=1S/C20H16ClF3N4O/c21-13-6-8-14(9-7-13)25-19(29)16-11-18-26-15(12-4-2-1-3-5-12)10-17(20(22,23)24)28(18)27-16/h1-9,11,15,17,26H,10H2,(H,25,29)
InChIKeySIABTAMXNQQKNO-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.45
Rot. Bonds3

About N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2883899) has the molecular formula C20H16ClF3N4O and a molecular weight of 420.82 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2883899
Molecular FormulaC20H16ClF3N4O
Molecular Weight420.82 g/mol
Exact Mass420.10
IUPAC NameN-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2
InChIInChI=1S/C20H16ClF3N4O/c21-13-6-8-14(9-7-13)25-19(29)16-11-18-26-15(12-4-2-1-3-5-12)10-17(20(22,23)24)28(18)27-16/h1-9,11,15,17,26H,10H2,(H,25,29)
InChIKeySIABTAMXNQQKNO-UHFFFAOYSA-N
XLogP5.45
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2883899) is N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2.
What is the InChIKey of N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SIABTAMXNQQKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O/c21-13-6-8-14(9-7-13)25-19(29)16-11-18-26-15(12-4-2-1-3-5-12)10-17(20(22,23)24)28(18)27-16/h1-9,11,15,17,26H,10H2,(H,25,29).
What are the key properties of N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 420.82 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2883899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).