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

C20H22N6O3 — CID 118080210

IUPAC(3S)-4-acetyl-3-methyl-7-[1-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4ccnn4C)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C20H22N6O3/c1-13-10-25(20(28)29)19-8-15(4-5-18(19)26(13)14(2)27)16-9-22-24(11-16)12-17-6-7-21-23(17)3/h4-9,11,13H,10,12H2,1-3H3,(H,28,29)/t13-/m0/s1
InChIKeyIOTVDPBRBDHHHG-ZDUSSCGKSA-N
MW394.44 g/mol
LogP2.57
Rot. Bonds3

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

(3S)-4-acetyl-3-methyl-7-[1-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118080210) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is (3S)-4-acetyl-3-methyl-7-[1-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-3-methyl-7-[1-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118080210
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name(3S)-4-acetyl-3-methyl-7-[1-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4ccnn4C)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C20H22N6O3/c1-13-10-25(20(28)29)19-8-15(4-5-18(19)26(13)14(2)27)16-9-22-24(11-16)12-17-6-7-21-23(17)3/h4-9,11,13H,10,12H2,1-3H3,(H,28,29)/t13-/m0/s1
InChIKeyIOTVDPBRBDHHHG-ZDUSSCGKSA-N
XLogP2.57
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118080210) is (3S)-4-acetyl-3-methyl-7-[1-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-3-methyl-7-[1-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-3-methyl-7-[1-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn(Cc4ccnn4C)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-3-methyl-7-[1-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is IOTVDPBRBDHHHG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-13-10-25(20(28)29)19-8-15(4-5-18(19)26(13)14(2)27)16-9-22-24(11-16)12-17-6-7-21-23(17)3/h4-9,11,13H,10,12H2,1-3H3,(H,28,29)/t13-/m0/s1.
What are the key properties of (3S)-4-acetyl-3-methyl-7-[1-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-3-methyl-7-[1-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 394.44 g/mol, XLogP of 2.57, 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-[(2-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118080210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).