(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C19H13ClF4N4O — CID 121293343

IUPAC(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(-c3ccnc(F)c3)cnn21
InChIInChI=1S/C19H13ClF4N4O/c1-10-9-27(12-2-3-14(15(20)7-12)19(22,23)24)18(29)17-13(8-26-28(10)17)11-4-5-25-16(21)6-11/h2-8,10H,9H2,1H3/t10-/m0/s1
InChIKeyRXBCMBFEXUGOIC-JTQLQIEISA-N
MW424.79 g/mol
LogP4.98
Rot. Bonds2

About (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 121293343) has the molecular formula C19H13ClF4N4O and a molecular weight of 424.79 g/mol. Its IUPAC name is (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID121293343
Molecular FormulaC19H13ClF4N4O
Molecular Weight424.79 g/mol
Exact Mass424.07
IUPAC Name(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(-c3ccnc(F)c3)cnn21
InChIInChI=1S/C19H13ClF4N4O/c1-10-9-27(12-2-3-14(15(20)7-12)19(22,23)24)18(29)17-13(8-26-28(10)17)11-4-5-25-16(21)6-11/h2-8,10H,9H2,1H3/t10-/m0/s1
InChIKeyRXBCMBFEXUGOIC-JTQLQIEISA-N
XLogP4.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.79
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 121293343) is (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is C[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(-c3ccnc(F)c3)cnn21.
What is the InChIKey of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is RXBCMBFEXUGOIC-JTQLQIEISA-N. The full InChI is InChI=1S/C19H13ClF4N4O/c1-10-9-27(12-2-3-14(15(20)7-12)19(22,23)24)18(29)17-13(8-26-28(10)17)11-4-5-25-16(21)6-11/h2-8,10H,9H2,1H3/t10-/m0/s1.
What are the key properties of (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 424.79 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-fluoro-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 121293343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).