(2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid

C16H16N4O4 — CID 137010260

IUPAC(2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1cnn2c1[nH]c(=O)c1ccccc12)C(=O)O
InChIInChI=1S/C16H16N4O4/c1-8(2)12(16(23)24)18-15(22)10-7-17-20-11-6-4-3-5-9(11)14(21)19-13(10)20/h3-8,12H,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t12-/m0/s1
InChIKeyHPBQSHAQNYENIY-LBPRGKRZSA-N
MW328.33 g/mol
LogP1.01
Rot. Bonds4

About (2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid

(2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid (PubChem CID 137010260) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid
PubChem CID137010260
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name(2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1cnn2c1[nH]c(=O)c1ccccc12)C(=O)O
InChIInChI=1S/C16H16N4O4/c1-8(2)12(16(23)24)18-15(22)10-7-17-20-11-6-4-3-5-9(11)14(21)19-13(10)20/h3-8,12H,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t12-/m0/s1
InChIKeyHPBQSHAQNYENIY-LBPRGKRZSA-N
XLogP1.01
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

4-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]pentanoic acid
CID 136949456
2-cyclopropyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]acetic acid
CID 136931713
2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]hexanoic acid
CID 137119720
N-benzyl-5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
CID 135925373
N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
CID 136745040
N-[2-(2-methoxyethylamino)ethyl]-5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
CID 137049992
2-[butan-2-yl-(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]acetic acid
CID 137108636
5-oxo-N-[(3S)-piperidin-3-yl]-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
CID 137127730
3-(azepane-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one
CID 135925375
N-[(2-hydroxycyclopentyl)methyl]-5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
CID 136697105
3-(piperazine-1-carbonyl)-4H-pyrazolo[1,5-a]quinazolin-5-one
CID 135925377
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
CID 136902466

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid (CID 137010260) is (2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid is CC(C)[C@H](NC(=O)c1cnn2c1[nH]c(=O)c1ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid?
The InChIKey is HPBQSHAQNYENIY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-8(2)12(16(23)24)18-15(22)10-7-17-20-11-6-4-3-5-9(11)14(21)19-13(10)20/h3-8,12H,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid?
(2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid has a molecular weight of 328.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 137010260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).