(2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

C16H18N6O6S — CID 14973525

About (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

(2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid (PubChem CID 14973525) has the molecular formula C16H18N6O6S and a molecular weight of 422.42 g/mol. Its IUPAC name is (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
• PubChem CID: 14973525
• Molecular Formula: C16H18N6O6S
• Molecular Weight: 422.42 g/mol
• Exact Mass: 422.10
• IUPAC Name: (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
• SMILES: CCC(=O)C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OC)c3csc(N)n3)CN2C1
• InChI: InChI=1S/C16H18N6O6S/c1-3-10(23)7-4-21-5-8(14(25)22(21)12(7)15(26)27)18-13(24)11(20-28-2)9-6-29-16(17)19-9/h6,8H,3-5H2,1-2H3,(H2,17,19)(H,18,24)(H,26,27)/b20-11-/t8-/m1/s1
• InChIKey: QTALYALJTAMKQV-QVTMCVDVSA-N
• XLogP: -1.05
• TPSA: 167.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.42
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

The IUPAC name of (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid (CID 14973525) is (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid.

What is the SMILES notation for (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

The canonical SMILES for (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid is CCC(=O)C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OC)c3csc(N)n3)CN2C1.

What is the InChIKey of (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

The InChIKey is QTALYALJTAMKQV-QVTMCVDVSA-N. The full InChI is InChI=1S/C16H18N6O6S/c1-3-10(23)7-4-21-5-8(14(25)22(21)12(7)15(26)27)18-13(24)11(20-28-2)9-6-29-16(17)19-9/h6,8H,3-5H2,1-2H3,(H2,17,19)(H,18,24)(H,26,27)/b20-11-/t8-/m1/s1.

What are the key properties of (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

(2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid has a molecular weight of 422.42 g/mol, XLogP of -1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid is sourced from PubChem (CID 14973525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).