N-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H17F3N4OS — CID 4059808

IUPACN-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccc2ccccc12)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2
InChIInChI=1S/C22H17F3N4OS/c23-22(24,25)19-11-16(18-9-4-10-31-18)26-20-12-17(28-29(19)20)21(30)27-15-8-3-6-13-5-1-2-7-14(13)15/h1-10,12,16,19,26H,11H2,(H,27,30)
InChIKeyXGQRJHNDABGZGI-UHFFFAOYSA-N
MW442.47 g/mol
LogP6.01
Rot. Bonds3

About N-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4059808) has the molecular formula C22H17F3N4OS and a molecular weight of 442.47 g/mol. Its IUPAC name is N-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4059808
Molecular FormulaC22H17F3N4OS
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC NameN-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccc2ccccc12)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2
InChIInChI=1S/C22H17F3N4OS/c23-22(24,25)19-11-16(18-9-4-10-31-18)26-20-12-17(28-29(19)20)21(30)27-15-8-3-6-13-5-1-2-7-14(13)15/h1-10,12,16,19,26H,11H2,(H,27,30)
InChIKeyXGQRJHNDABGZGI-UHFFFAOYSA-N
XLogP6.01
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4059808) is N-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cccc2ccccc12)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2.
What is the InChIKey of N-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XGQRJHNDABGZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4OS/c23-22(24,25)19-11-16(18-9-4-10-31-18)26-20-12-17(28-29(19)20)21(30)27-15-8-3-6-13-5-1-2-7-14(13)15/h1-10,12,16,19,26H,11H2,(H,27,30).
What are the key properties of N-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4059808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).