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

C19H20N6O3 — CID 118079944

IUPAC(3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4cnc[nH]4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H20N6O3/c1-12-8-24(19(27)28)18-5-14(3-4-17(18)25(12)13(2)26)15-6-22-23(9-15)10-16-7-20-11-21-16/h3-7,9,11-12H,8,10H2,1-2H3,(H,20,21)(H,27,28)/t12-/m0/s1
InChIKeyRDWOXWPIPAHPOJ-LBPRGKRZSA-N
MW380.41 g/mol
LogP2.56
Rot. Bonds3

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

(3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118079944) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is (3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118079944
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name(3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4cnc[nH]4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H20N6O3/c1-12-8-24(19(27)28)18-5-14(3-4-17(18)25(12)13(2)26)15-6-22-23(9-15)10-16-7-20-11-21-16/h3-7,9,11-12H,8,10H2,1-2H3,(H,20,21)(H,27,28)/t12-/m0/s1
InChIKeyRDWOXWPIPAHPOJ-LBPRGKRZSA-N
XLogP2.56
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079706
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
(3S)-4-acetyl-7-(1-tert-butylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079331
(2S)-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
CID 118080000
(3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
(2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
CID 118080327
propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079629
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-[2-(1,2,4-triazol-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079480
(3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079632
(3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079156
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118317859
1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080137

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118079944) is (3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn(Cc4cnc[nH]4)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is RDWOXWPIPAHPOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-12-8-24(19(27)28)18-5-14(3-4-17(18)25(12)13(2)26)15-6-22-23(9-15)10-16-7-20-11-21-16/h3-7,9,11-12H,8,10H2,1-2H3,(H,20,21)(H,27,28)/t12-/m0/s1.
What are the key properties of (3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 380.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118079944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).