(5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

C18H17N3O4S — CID 55817841

IUPAC(5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O4S/c1-12-17(13(2)20(19-12)9-14-6-4-3-5-7-14)18(22)25-10-15-8-16(21(23)24)26-11-15/h3-8,11H,9-10H2,1-2H3
InChIKeyKIOBFKNDYOHPCQ-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.87
Rot. Bonds6

About (5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

(5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 55817841) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is (5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID55817841
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name(5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O4S/c1-12-17(13(2)20(19-12)9-14-6-4-3-5-7-14)18(22)25-10-15-8-16(21(23)24)26-11-15/h3-8,11H,9-10H2,1-2H3
InChIKeyKIOBFKNDYOHPCQ-UHFFFAOYSA-N
XLogP3.87
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.87
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'}

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Related Compounds

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 7471507
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063855
(5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55999744
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
[2-(4-ethylphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 5152944
(2-nitrophenyl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690844
(5-nitrothiophen-3-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55818005
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 16570109
(4-nitrophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063853
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690671
(2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8844805
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616863

Frequently Asked Questions

What is the IUPAC name of (5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of (5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 55817841) is (5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for (5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for (5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCc1csc([N+](=O)[O-])c1.
What is the InChIKey of (5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is KIOBFKNDYOHPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-12-17(13(2)20(19-12)9-14-6-4-3-5-7-14)18(22)25-10-15-8-16(21(23)24)26-11-15/h3-8,11H,9-10H2,1-2H3.
What are the key properties of (5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
(5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-3-yl)methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 55817841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).