(4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C20H20FN3O — CID 155424376

IUPAC(4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(CC2=CCCC=C2)c2c1[C@H](c1ccc(F)cc1)CC(=O)N2
InChIInChI=1S/C20H20FN3O/c1-13-19-17(15-7-9-16(21)10-8-15)11-18(25)22-20(19)24(23-13)12-14-5-3-2-4-6-14/h3,5-10,17H,2,4,11-12H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyHGNGTKHVNDJEMK-KRWDZBQOSA-N
MW337.40 g/mol
LogP4.08
Rot. Bonds3

About (4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 155424376) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is (4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID155424376
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name(4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(CC2=CCCC=C2)c2c1[C@H](c1ccc(F)cc1)CC(=O)N2
InChIInChI=1S/C20H20FN3O/c1-13-19-17(15-7-9-16(21)10-8-15)11-18(25)22-20(19)24(23-13)12-14-5-3-2-4-6-14/h3,5-10,17H,2,4,11-12H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyHGNGTKHVNDJEMK-KRWDZBQOSA-N
XLogP4.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 155424376) is (4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(CC2=CCCC=C2)c2c1[C@H](c1ccc(F)cc1)CC(=O)N2.
What is the InChIKey of (4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is HGNGTKHVNDJEMK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-13-19-17(15-7-9-16(21)10-8-15)11-18(25)22-20(19)24(23-13)12-14-5-3-2-4-6-14/h3,5-10,17H,2,4,11-12H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of (4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 337.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(cyclohexa-1,5-dien-1-ylmethyl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 155424376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).