(1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol

C10H11N3O3S — CID 20699058

IUPAC(1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol
SMILESCc1nn(C)cc1C(O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H11N3O3S/c1-6-7(5-12(2)11-6)10(14)8-3-4-9(17-8)13(15)16/h3-5,10,14H,1-2H3
InChIKeyLMWJNFSPJMVXBX-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.78
Rot. Bonds3

About (1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol

(1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol (PubChem CID 20699058) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is (1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol.

Molecular Properties

Compound Name(1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol
PubChem CID20699058
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name(1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol
SMILESCc1nn(C)cc1C(O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H11N3O3S/c1-6-7(5-12(2)11-6)10(14)8-3-4-9(17-8)13(15)16/h3-5,10,14H,1-2H3
InChIKeyLMWJNFSPJMVXBX-UHFFFAOYSA-N
XLogP1.78
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(5-Fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-3-yl)ethanol
CID 105121073
1-(6-Fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-3-yl)ethanol
CID 115828703
(2-methyl-2H-pyrazole-3-yl)-thiophene-2-yl-methanol
CID 11528509
(1-Methyl-1H-pyrazol-5-yl)(3-methylthiophen-2-yl)methanol
CID 11600915
(5-Chloro-1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol
CID 20623930
(2-Methylpyrazol-3-yl)-(5-methylthiophen-2-yl)methanol
CID 21909082
(R)-(2-methylpyrazol-3-yl)-thiophen-2-ylmethanol
CID 29939245
(S)-(2-methylpyrazol-3-yl)-thiophen-2-ylmethanol
CID 29939249
[3-(2-Methylpyrazol-3-yl)thiophen-2-yl]methanol
CID 69369524
(2-Methylpyrazol-3-yl)-(4-methylthiophen-2-yl)methanol
CID 69789370
(1,5-Dimethylpyrazol-4-yl)-thiophen-2-ylmethanol
CID 79584574
(S)-(2-methylpyrazol-3-yl)-(3-methylthiophen-2-yl)methanol
CID 121429593

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol?
The IUPAC name of (1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol (CID 20699058) is (1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol.
What is the SMILES notation for (1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol?
The canonical SMILES for (1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol is Cc1nn(C)cc1C(O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol?
The InChIKey is LMWJNFSPJMVXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-6-7(5-12(2)11-6)10(14)8-3-4-9(17-8)13(15)16/h3-5,10,14H,1-2H3.
What are the key properties of (1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol?
(1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol has a molecular weight of 253.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol is sourced from PubChem (CID 20699058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).