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

C16H15F3N4O3 — CID 118079637

IUPAC(3S)-4-acetyl-3-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cn[nH]c3C(F)(F)F)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C16H15F3N4O3/c1-8-7-22(15(25)26)13-5-10(3-4-12(13)23(8)9(2)24)11-6-20-21-14(11)16(17,18)19/h3-6,8H,7H2,1-2H3,(H,20,21)(H,25,26)/t8-/m0/s1
InChIKeySQCALIKFEIOZDW-QMMMGPOBSA-N
MW368.32 g/mol
LogP3.33
Rot. Bonds1

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

(3S)-4-acetyl-3-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079637) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is (3S)-4-acetyl-3-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-3-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079637
Molecular FormulaC16H15F3N4O3
Molecular Weight368.32 g/mol
Exact Mass368.11
IUPAC Name(3S)-4-acetyl-3-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cn[nH]c3C(F)(F)F)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C16H15F3N4O3/c1-8-7-22(15(25)26)13-5-10(3-4-12(13)23(8)9(2)24)11-6-20-21-14(11)16(17,18)19/h3-6,8H,7H2,1-2H3,(H,20,21)(H,25,26)/t8-/m0/s1
InChIKeySQCALIKFEIOZDW-QMMMGPOBSA-N
XLogP3.33
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-3-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079637) is (3S)-4-acetyl-3-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-3-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-3-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cn[nH]c3C(F)(F)F)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-3-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is SQCALIKFEIOZDW-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H15F3N4O3/c1-8-7-22(15(25)26)13-5-10(3-4-12(13)23(8)9(2)24)11-6-20-21-14(11)16(17,18)19/h3-6,8H,7H2,1-2H3,(H,20,21)(H,25,26)/t8-/m0/s1.
What are the key properties of (3S)-4-acetyl-3-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-3-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 368.32 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-3-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).