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

C20H17N7O5S — CID 14977763

IUPAC(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILESN#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCc3ccccc3)c3csc(N)n3)CN2C1
InChIInChI=1S/C20H17N7O5S/c21-6-12-7-26-8-13(18(29)27(26)16(12)19(30)31)23-17(28)15(14-10-33-20(22)24-14)25-32-9-11-4-2-1-3-5-11/h1-5,10,13H,7-9H2,(H2,22,24)(H,23,28)(H,30,31)/b25-15-/t13-/m0/s1
InChIKeyLPAGMBLJXOKAOF-VAOUYBGWSA-N
MW467.47 g/mol
LogP0.07
Rot. Bonds7

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

(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid (PubChem CID 14977763) has the molecular formula C20H17N7O5S and a molecular weight of 467.47 g/mol. Its IUPAC name is (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
PubChem CID14977763
Molecular FormulaC20H17N7O5S
Molecular Weight467.47 g/mol
Exact Mass467.10
IUPAC Name(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILESN#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCc3ccccc3)c3csc(N)n3)CN2C1
InChIInChI=1S/C20H17N7O5S/c21-6-12-7-26-8-13(18(29)27(26)16(12)19(30)31)23-17(28)15(14-10-33-20(22)24-14)25-32-9-11-4-2-1-3-5-11/h1-5,10,13H,7-9H2,(H2,22,24)(H,23,28)(H,30,31)/b25-15-/t13-/m0/s1
InChIKeyLPAGMBLJXOKAOF-VAOUYBGWSA-N
XLogP0.07
TPSA174.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
CID 18640132
(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
(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
CID 88527143
(2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 14201993
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 152711992
sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88627233
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyl-2H-tetrazol-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88764436
(4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88689877
(6R)-7-[[2-[[4-(aminomethyl)phenyl]methoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 173416227
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]acetamide
CID 139656936
7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13108142
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 171148477

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?
The IUPAC name of (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid (CID 14977763) is (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid.
What is the SMILES notation for (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?
The canonical SMILES for (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid is N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCc3ccccc3)c3csc(N)n3)CN2C1.
What is the InChIKey of (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?
The InChIKey is LPAGMBLJXOKAOF-VAOUYBGWSA-N. The full InChI is InChI=1S/C20H17N7O5S/c21-6-12-7-26-8-13(18(29)27(26)16(12)19(30)31)23-17(28)15(14-10-33-20(22)24-14)25-32-9-11-4-2-1-3-5-11/h1-5,10,13H,7-9H2,(H2,22,24)(H,23,28)(H,30,31)/b25-15-/t13-/m0/s1.
What are the key properties of (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?
(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid has a molecular weight of 467.47 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid is sourced from PubChem (CID 14977763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).