methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate

C16H18N6O7 — CID 42561442

IUPACmethyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NNC(=O)[C@@H](C)n1cc([N+](=O)[O-])c(OC)n1
InChIInChI=1S/C16H18N6O7/c1-9(21-8-12(22(26)27)14(20-21)28-2)13(23)18-19-16(25)17-11-7-5-4-6-10(11)15(24)29-3/h4-9H,1-3H3,(H,18,23)(H2,17,19,25)/t9-/m1/s1
InChIKeyDGAYIVDOEFHFQX-SECBINFHSA-N
MW406.36 g/mol
LogP1.00
Rot. Bonds6

About methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate

methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate (PubChem CID 42561442) has the molecular formula C16H18N6O7 and a molecular weight of 406.36 g/mol. Its IUPAC name is methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate
PubChem CID42561442
Molecular FormulaC16H18N6O7
Molecular Weight406.36 g/mol
Exact Mass406.12
IUPAC Namemethyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NNC(=O)[C@@H](C)n1cc([N+](=O)[O-])c(OC)n1
InChIInChI=1S/C16H18N6O7/c1-9(21-8-12(22(26)27)14(20-21)28-2)13(23)18-19-16(25)17-11-7-5-4-6-10(11)15(24)29-3/h4-9H,1-3H3,(H,18,23)(H2,17,19,25)/t9-/m1/s1
InChIKeyDGAYIVDOEFHFQX-SECBINFHSA-N
XLogP1.00
TPSA166.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2955227
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(1-phenylethyl)propanamide
CID 19528180
N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528150
2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
CID 19528152
2-(3-methoxy-4-nitropyrazol-1-yl)-N-prop-2-enylpropanamide
CID 19528144
1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2211393
(2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 841151
methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19528202
methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406763
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528241
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(2-nitrophenyl)acetamide
CID 19516309
(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide
CID 1028331

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate (CID 42561442) is methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NNC(=O)[C@@H](C)n1cc([N+](=O)[O-])c(OC)n1.
What is the InChIKey of methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate?
The InChIKey is DGAYIVDOEFHFQX-SECBINFHSA-N. The full InChI is InChI=1S/C16H18N6O7/c1-9(21-8-12(22(26)27)14(20-21)28-2)13(23)18-19-16(25)17-11-7-5-4-6-10(11)15(24)29-3/h4-9H,1-3H3,(H,18,23)(H2,17,19,25)/t9-/m1/s1.
What are the key properties of methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate?
methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate has a molecular weight of 406.36 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate is sourced from PubChem (CID 42561442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).