(3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

C19H19N5O3S — CID 118079575

IUPAC(3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4cncs4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H19N5O3S/c1-12-8-23(19(26)27)18-5-14(3-4-17(18)24(12)13(2)25)15-6-21-22(9-15)10-16-7-20-11-28-16/h3-7,9,11-12H,8,10H2,1-2H3,(H,26,27)/t12-/m0/s1
InChIKeyWLUPPGSHCORWSD-LBPRGKRZSA-N
MW397.46 g/mol
LogP3.29
Rot. Bonds3

About (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079575) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079575
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name(3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4cncs4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H19N5O3S/c1-12-8-23(19(26)27)18-5-14(3-4-17(18)24(12)13(2)25)15-6-21-22(9-15)10-16-7-20-11-28-16/h3-7,9,11-12H,8,10H2,1-2H3,(H,26,27)/t12-/m0/s1
InChIKeyWLUPPGSHCORWSD-LBPRGKRZSA-N
XLogP3.29
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4,4-difluoro-2,2-dimethyl-6-[1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]-3H-quinolin-1-yl]ethanone
CID 178893999
1-[11-Acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 110071463
(3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078831
(3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078873
Propan-2-yl 4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118078960
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118078962
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079222
(3S)-4-acetyl-3-methyl-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079313
(3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079513
4-Acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079516
(3S)-4-acetyl-3-methyl-7-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079707
(3S)-4-acetyl-7-[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079763

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079575) is (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn(Cc4cncs4)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is WLUPPGSHCORWSD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-12-8-23(19(26)27)18-5-14(3-4-17(18)24(12)13(2)25)15-6-21-22(9-15)10-16-7-20-11-28-16/h3-7,9,11-12H,8,10H2,1-2H3,(H,26,27)/t12-/m0/s1.
What are the key properties of (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 397.46 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-3-methyl-7-[1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).