3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide

C16H20N6O5S — CID 4773644

IUPAC3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
SMILESCCCNC(=O)C1=C(C)CSC2C(NC(=O)c3nn(C)cc3[N+](=O)[O-])C(=O)N12
InChIInChI=1S/C16H20N6O5S/c1-4-5-17-14(24)12-8(2)7-28-16-11(15(25)21(12)16)18-13(23)10-9(22(26)27)6-20(3)19-10/h6,11,16H,4-5,7H2,1-3H3,(H,17,24)(H,18,23)
InChIKeyJQKIFYMNBIMXSZ-UHFFFAOYSA-N
MW408.44 g/mol
LogP0.14
Rot. Bonds6

About 3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide

3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide (PubChem CID 4773644) has the molecular formula C16H20N6O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is 3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
PubChem CID4773644
Molecular FormulaC16H20N6O5S
Molecular Weight408.44 g/mol
Exact Mass408.12
IUPAC Name3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
SMILESCCCNC(=O)C1=C(C)CSC2C(NC(=O)c3nn(C)cc3[N+](=O)[O-])C(=O)N12
InChIInChI=1S/C16H20N6O5S/c1-4-5-17-14(24)12-8(2)7-28-16-11(15(25)21(12)16)18-13(23)10-9(22(26)27)6-20(3)19-10/h6,11,16H,4-5,7H2,1-3H3,(H,17,24)(H,18,23)
InChIKeyJQKIFYMNBIMXSZ-UHFFFAOYSA-N
XLogP0.14
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide with MolForge

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Related Compounds

1-methyl-4-nitro-N-propylpyrazole-3-carboxamide
CID 4592977
7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 3380253
(6R,7R)-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 40738040
(6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 7028887
7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 3794290
N-butyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 3945848
3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 78439930
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
CID 19263859
(6S,7S)-7-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51455766
(6S,7R)-7-[(1-ethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 7026713
(6R,7S)-7-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51389493
(6R,7R)-7-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51389491

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
The IUPAC name of 3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide (CID 4773644) is 3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide.
What is the SMILES notation for 3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
The canonical SMILES for 3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide is CCCNC(=O)C1=C(C)CSC2C(NC(=O)c3nn(C)cc3[N+](=O)[O-])C(=O)N12.
What is the InChIKey of 3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
The InChIKey is JQKIFYMNBIMXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O5S/c1-4-5-17-14(24)12-8(2)7-28-16-11(15(25)21(12)16)18-13(23)10-9(22(26)27)6-20(3)19-10/h6,11,16H,4-5,7H2,1-3H3,(H,17,24)(H,18,23).
What are the key properties of 3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide is sourced from PubChem (CID 4773644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).