methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate

C18H15N3O4S — CID 176705311

IUPACmethyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cc([N+](=O)[O-])c(SCc3ccccc3)n2)cc1
InChIInChI=1S/C18H15N3O4S/c1-25-18(22)14-7-9-15(10-8-14)20-11-16(21(23)24)17(19-20)26-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyZMIZMUHQABZNQQ-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.86
Rot. Bonds6

About methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate

methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate (PubChem CID 176705311) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate
PubChem CID176705311
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Namemethyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cc([N+](=O)[O-])c(SCc3ccccc3)n2)cc1
InChIInChI=1S/C18H15N3O4S/c1-25-18(22)14-7-9-15(10-8-14)20-11-16(21(23)24)17(19-20)26-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyZMIZMUHQABZNQQ-UHFFFAOYSA-N
XLogP3.86
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)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

methyl 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]benzoate
CID 146599271
methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
CID 7992365
2-benzylsulfanyl-6-methoxy-3-nitropyridine
CID 135308487
methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate
CID 58003674
methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)pyrazole-3-carboxylate
CID 4737915
methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate
CID 71972031
methyl 2-benzylsulfanylpyrimidine-5-carboxylate
CID 57450173
1-(4-nitro-1-phenylpyrazol-3-yl)ethanone
CID 58234886
methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate
CID 133464015
methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate
CID 138705201
5-bromo-4-nitro-1H-pyrazole;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(3-bromo-4-nitropyrazol-1-yl)benzoate
CID 158336365
6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine
CID 80885163

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate?
The IUPAC name of methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate (CID 176705311) is methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate?
The canonical SMILES for methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate is COC(=O)c1ccc(-n2cc([N+](=O)[O-])c(SCc3ccccc3)n2)cc1.
What is the InChIKey of methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate?
The InChIKey is ZMIZMUHQABZNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-25-18(22)14-7-9-15(10-8-14)20-11-16(21(23)24)17(19-20)26-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3.
What are the key properties of methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate?
methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate has a molecular weight of 369.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate is sourced from PubChem (CID 176705311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).