1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole

C12H11N3O4S — CID 141238131

IUPAC1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole
SMILESCC1(c2csc(Cn3cc([N+](=O)[O-])cn3)c2)OC=CO1
InChIInChI=1S/C12H11N3O4S/c1-12(18-2-3-19-12)9-4-11(20-8-9)7-14-6-10(5-13-14)15(16)17/h2-6,8H,7H2,1H3
InChIKeyYGJDASMQHHTXRU-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.59
Rot. Bonds4

About 1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole

1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole (PubChem CID 141238131) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole.

Molecular Properties

Compound Name1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole
PubChem CID141238131
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole
SMILESCC1(c2csc(Cn3cc([N+](=O)[O-])cn3)c2)OC=CO1
InChIInChI=1S/C12H11N3O4S/c1-12(18-2-3-19-12)9-4-11(20-8-9)7-14-6-10(5-13-14)15(16)17/h2-6,8H,7H2,1H3
InChIKeyYGJDASMQHHTXRU-UHFFFAOYSA-N
XLogP2.59
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.59
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 1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole 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

2-(2-methyl-1,3-dioxol-2-yl)-6-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 141238151
1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole
CID 43169178
5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine
CID 79775296
1-[(3-methylphenyl)methyl]-4-nitropyrazole
CID 4581447
[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928816
1-butyl-4-nitropyrazole
CID 50999673
2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 162520181
3-[(4-nitropyrazol-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 52619765
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
fluoroethane;1-(2-fluoroethyl)-4-nitropyrazole
CID 176710740
1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole
CID 75357814
2-methoxy-3-[(4-nitropyrazol-1-yl)methyl]pyrazine
CID 168936174

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole?
The IUPAC name of 1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole (CID 141238131) is 1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole.
What is the SMILES notation for 1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole?
The canonical SMILES for 1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole is CC1(c2csc(Cn3cc([N+](=O)[O-])cn3)c2)OC=CO1.
What is the InChIKey of 1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole?
The InChIKey is YGJDASMQHHTXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-12(18-2-3-19-12)9-4-11(20-8-9)7-14-6-10(5-13-14)15(16)17/h2-6,8H,7H2,1H3.
What are the key properties of 1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole?
1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole has a molecular weight of 293.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]methyl]-4-nitropyrazole is sourced from PubChem (CID 141238131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).