5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide

C21H18ClF3N6O2S — CID 169208892

IUPAC5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESO=C(Nc1nnc(CC(F)(F)F)s1)c1nn2c(c1C1CC1)C(=O)N(Cc1ccccc1Cl)CC2
InChIInChI=1S/C21H18ClF3N6O2S/c22-13-4-2-1-3-12(13)10-30-7-8-31-17(19(30)33)15(11-5-6-11)16(29-31)18(32)26-20-28-27-14(34-20)9-21(23,24)25/h1-4,11H,5-10H2,(H,26,28,32)
InChIKeyRTUAYZDUXKRNGV-UHFFFAOYSA-N
MW510.93 g/mol
LogP4.28
Rot. Bonds6

About 5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide

5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide (PubChem CID 169208892) has the molecular formula C21H18ClF3N6O2S and a molecular weight of 510.93 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
PubChem CID169208892
Molecular FormulaC21H18ClF3N6O2S
Molecular Weight510.93 g/mol
Exact Mass510.09
IUPAC Name5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESO=C(Nc1nnc(CC(F)(F)F)s1)c1nn2c(c1C1CC1)C(=O)N(Cc1ccccc1Cl)CC2
InChIInChI=1S/C21H18ClF3N6O2S/c22-13-4-2-1-3-12(13)10-30-7-8-31-17(19(30)33)15(11-5-6-11)16(29-31)18(32)26-20-28-27-14(34-20)9-21(23,24)25/h1-4,11H,5-10H2,(H,26,28,32)
InChIKeyRTUAYZDUXKRNGV-UHFFFAOYSA-N
XLogP4.28
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.93
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2-chlorophenyl)methyl]-3-cyclopropyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 169208886
3-cyclopropyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-[(3-methyl-2-pyridinyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 169208857
5-[(6-bromo-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 175931950
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(2-fluorophenyl)methyl]-3-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 169208870
N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide
CID 127499950
1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122087159
1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 91938631
5-[(2-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 42875275
1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100506796
1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 55029564
2-(2-chlorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 34107644
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 108744279

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide (CID 169208892) is 5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide is O=C(Nc1nnc(CC(F)(F)F)s1)c1nn2c(c1C1CC1)C(=O)N(Cc1ccccc1Cl)CC2.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
The InChIKey is RTUAYZDUXKRNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O2S/c22-13-4-2-1-3-12(13)10-30-7-8-31-17(19(30)33)15(11-5-6-11)16(29-31)18(32)26-20-28-27-14(34-20)9-21(23,24)25/h1-4,11H,5-10H2,(H,26,28,32).
What are the key properties of 5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide?
5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide has a molecular weight of 510.93 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide is sourced from PubChem (CID 169208892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).