(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane

C21H21ClF3N5O2S — CID 158547915

About (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane

(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane (PubChem CID 158547915) has the molecular formula C21H21ClF3N5O2S and a molecular weight of 499.95 g/mol. Its IUPAC name is (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane.

Molecular Properties

• Compound Name: (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane
• PubChem CID: 158547915
• Molecular Formula: C21H21ClF3N5O2S
• Molecular Weight: 499.95 g/mol
• Exact Mass: 499.11
• IUPAC Name: (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane
• SMILES: C.C[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(C(=O)Nc3cccnc3)cnn21.S
• InChI: InChI=1S/C20H15ClF3N5O2.CH4.H2S/c1-11-10-28(13-4-5-15(16(21)7-13)20(22,23)24)19(31)17-14(9-26-29(11)17)18(30)27-12-3-2-6-25-8-12;;/h2-9,11H,10H2,1H3,(H,27,30);1H4;1H2/t11-;;/m0../s1
• InChIKey: HPIXEQROSQWYNV-IDMXKUIJSA-N
• XLogP: 5.17
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.95
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane?

The IUPAC name of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane (CID 158547915) is (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane.

What is the SMILES notation for (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane?

The canonical SMILES for (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane is C.C[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(C(=O)Nc3cccnc3)cnn21.S.

What is the InChIKey of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane?

The InChIKey is HPIXEQROSQWYNV-IDMXKUIJSA-N. The full InChI is InChI=1S/C20H15ClF3N5O2.CH4.H2S/c1-11-10-28(13-4-5-15(16(21)7-13)20(22,23)24)19(31)17-14(9-26-29(11)17)18(30)27-12-3-2-6-25-8-12;;/h2-9,11H,10H2,1H3,(H,27,30);1H4;1H2/t11-;;/m0../s1.

What are the key properties of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane?

(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane has a molecular weight of 499.95 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane is sourced from PubChem (CID 158547915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).