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

C19H14F6N4O2S — CID 3133704

IUPAC5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2
InChIInChI=1S/C19H14F6N4O2S/c20-18(21,22)15-8-12(14-2-1-7-32-14)27-16-9-13(28-29(15)16)17(30)26-10-3-5-11(6-4-10)31-19(23,24)25/h1-7,9,12,15,27H,8H2,(H,26,30)
InChIKeyZZSNEPSTXMXURG-UHFFFAOYSA-N
MW476.40 g/mol
LogP5.76
Rot. Bonds4

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

5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3133704) has the molecular formula C19H14F6N4O2S and a molecular weight of 476.40 g/mol. Its IUPAC name is 5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3133704
Molecular FormulaC19H14F6N4O2S
Molecular Weight476.40 g/mol
Exact Mass476.07
IUPAC Name5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2
InChIInChI=1S/C19H14F6N4O2S/c20-18(21,22)15-8-12(14-2-1-7-32-14)27-16-9-13(28-29(15)16)17(30)26-10-3-5-11(6-4-10)31-19(23,24)25/h1-7,9,12,15,27H,8H2,(H,26,30)
InChIKeyZZSNEPSTXMXURG-UHFFFAOYSA-N
XLogP5.76
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3133704) is 5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2.
What is the InChIKey of 5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZZSNEPSTXMXURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N4O2S/c20-18(21,22)15-8-12(14-2-1-7-32-14)27-16-9-13(28-29(15)16)17(30)26-10-3-5-11(6-4-10)31-19(23,24)25/h1-7,9,12,15,27H,8H2,(H,26,30).
What are the key properties of 5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 476.40 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3133704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).