(4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one

C20H18ClN3O3 — CID 95130650

IUPAC(4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1[C@H]1CC(=O)Nc2cc(O)ccc21
InChIInChI=1S/C20H18ClN3O3/c1-11-19(16-10-18(26)22-17-9-13(25)5-8-15(16)17)20(24(2)23-11)27-14-6-3-12(21)4-7-14/h3-9,16,25H,10H2,1-2H3,(H,22,26)/t16-/m0/s1
InChIKeyJWZWWCVKRJNFOQ-INIZCTEOSA-N
MW383.84 g/mol
LogP4.35
Rot. Bonds3

About (4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one

(4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one (PubChem CID 95130650) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is (4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one
PubChem CID95130650
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name(4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1[C@H]1CC(=O)Nc2cc(O)ccc21
InChIInChI=1S/C20H18ClN3O3/c1-11-19(16-10-18(26)22-17-9-13(25)5-8-15(16)17)20(24(2)23-11)27-14-6-3-12(21)4-7-14/h3-9,16,25H,10H2,1-2H3,(H,22,26)/t16-/m0/s1
InChIKeyJWZWWCVKRJNFOQ-INIZCTEOSA-N
XLogP4.35
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one (CID 95130650) is (4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one is Cc1nn(C)c(Oc2ccc(Cl)cc2)c1[C@H]1CC(=O)Nc2cc(O)ccc21.
What is the InChIKey of (4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is JWZWWCVKRJNFOQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-11-19(16-10-18(26)22-17-9-13(25)5-8-15(16)17)20(24(2)23-11)27-14-6-3-12(21)4-7-14/h3-9,16,25H,10H2,1-2H3,(H,22,26)/t16-/m0/s1.
What are the key properties of (4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one?
(4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 383.84 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 95130650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).