(4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one

C21H21N3O2 — CID 95148193

IUPAC(4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one
SMILESCCn1cc([C@@H]2CC(=O)Nc3cc(Oc4ccccc4)ccc32)c(C)n1
InChIInChI=1S/C21H21N3O2/c1-3-24-13-19(14(2)23-24)18-12-21(25)22-20-11-16(9-10-17(18)20)26-15-7-5-4-6-8-15/h4-11,13,18H,3,12H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyROUBLZGPQNUSFV-GOSISDBHSA-N
MW347.42 g/mol
LogP4.48
Rot. Bonds4

About (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one

(4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one (PubChem CID 95148193) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one
PubChem CID95148193
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one
SMILESCCn1cc([C@@H]2CC(=O)Nc3cc(Oc4ccccc4)ccc32)c(C)n1
InChIInChI=1S/C21H21N3O2/c1-3-24-13-19(14(2)23-24)18-12-21(25)22-20-11-16(9-10-17(18)20)26-15-7-5-4-6-8-15/h4-11,13,18H,3,12H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyROUBLZGPQNUSFV-GOSISDBHSA-N
XLogP4.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one (CID 95148193) is (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one is CCn1cc([C@@H]2CC(=O)Nc3cc(Oc4ccccc4)ccc32)c(C)n1.
What is the InChIKey of (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is ROUBLZGPQNUSFV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-24-13-19(14(2)23-24)18-12-21(25)22-20-11-16(9-10-17(18)20)26-15-7-5-4-6-8-15/h4-11,13,18H,3,12H2,1-2H3,(H,22,25)/t18-/m1/s1.
What are the key properties of (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one?
(4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 347.42 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-7-phenoxy-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 95148193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).