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

C21H19ClF3N5O2S — CID 159449948

IUPAC(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
SMILESCc1cncc(NC(=O)c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)c(Cl)c2)C[C@@H]3C)c1.S
InChIInChI=1S/C21H17ClF3N5O2.H2S/c1-11-5-13(8-26-7-11)28-19(31)15-9-27-30-12(2)10-29(20(32)18(15)30)14-3-4-16(17(22)6-14)21(23,24)25;/h3-9,12H,10H2,1-2H3,(H,28,31);1H2/t12-;/m0./s1
InChIKeyLTFZJANGOWDPSB-YDALLXLXSA-N
MW497.93 g/mol
LogP4.85
Rot. Bonds3

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

(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane (PubChem CID 159449948) has the molecular formula C21H19ClF3N5O2S and a molecular weight of 497.93 g/mol. Its IUPAC name is (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane.

Molecular Properties

Compound Name(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
PubChem CID159449948
Molecular FormulaC21H19ClF3N5O2S
Molecular Weight497.93 g/mol
Exact Mass497.09
IUPAC Name(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
SMILESCc1cncc(NC(=O)c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)c(Cl)c2)C[C@@H]3C)c1.S
InChIInChI=1S/C21H17ClF3N5O2.H2S/c1-11-5-13(8-26-7-11)28-19(31)15-9-27-30-12(2)10-29(20(32)18(15)30)14-3-4-16(17(22)6-14)21(23,24)25;/h3-9,12H,10H2,1-2H3,(H,28,31);1H2/t12-;/m0./s1
InChIKeyLTFZJANGOWDPSB-YDALLXLXSA-N
XLogP4.85
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane?
The IUPAC name of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane (CID 159449948) is (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane.
What is the SMILES notation for (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane?
The canonical SMILES for (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane is Cc1cncc(NC(=O)c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)c(Cl)c2)C[C@@H]3C)c1.S.
What is the InChIKey of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane?
The InChIKey is LTFZJANGOWDPSB-YDALLXLXSA-N. The full InChI is InChI=1S/C21H17ClF3N5O2.H2S/c1-11-5-13(8-26-7-11)28-19(31)15-9-27-30-12(2)10-29(20(32)18(15)30)14-3-4-16(17(22)6-14)21(23,24)25;/h3-9,12H,10H2,1-2H3,(H,28,31);1H2/t12-;/m0./s1.
What are the key properties of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane?
(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane has a molecular weight of 497.93 g/mol, XLogP of 4.85, 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-N-(5-methyl-3-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane is sourced from PubChem (CID 159449948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).