(4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C17H12F3N3OS — CID 136899698

IUPAC(4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@H](c2ccc(F)c(F)c2F)c2cnn(Cc3cccs3)c2N1
InChIInChI=1S/C17H12F3N3OS/c18-13-4-3-10(15(19)16(13)20)11-6-14(24)22-17-12(11)7-21-23(17)8-9-2-1-5-25-9/h1-5,7,11H,6,8H2,(H,22,24)/t11-/m1/s1
InChIKeySCCYARFFACJDJB-LLVKDONJSA-N
MW363.36 g/mol
LogP3.88
Rot. Bonds3

About (4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136899698) has the molecular formula C17H12F3N3OS and a molecular weight of 363.36 g/mol. Its IUPAC name is (4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136899698
Molecular FormulaC17H12F3N3OS
Molecular Weight363.36 g/mol
Exact Mass363.07
IUPAC Name(4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@H](c2ccc(F)c(F)c2F)c2cnn(Cc3cccs3)c2N1
InChIInChI=1S/C17H12F3N3OS/c18-13-4-3-10(15(19)16(13)20)11-6-14(24)22-17-12(11)7-21-23(17)8-9-2-1-5-25-9/h1-5,7,11H,6,8H2,(H,22,24)/t11-/m1/s1
InChIKeySCCYARFFACJDJB-LLVKDONJSA-N
XLogP3.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136899698) is (4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1C[C@H](c2ccc(F)c(F)c2F)c2cnn(Cc3cccs3)c2N1.
What is the InChIKey of (4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is SCCYARFFACJDJB-LLVKDONJSA-N. The full InChI is InChI=1S/C17H12F3N3OS/c18-13-4-3-10(15(19)16(13)20)11-6-14(24)22-17-12(11)7-21-23(17)8-9-2-1-5-25-9/h1-5,7,11H,6,8H2,(H,22,24)/t11-/m1/s1.
What are the key properties of (4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 363.36 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(thiophen-2-ylmethyl)-4-(2,3,4-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136899698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).