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

C10H10ClN3O3S — CID 20623930

IUPAC(5-chloro-1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol
SMILESCc1nn(C)c(Cl)c1C(O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H10ClN3O3S/c1-5-8(10(11)13(2)12-5)9(15)6-3-4-7(18-6)14(16)17/h3-4,9,15H,1-2H3
InChIKeyIJQYFULBQKUMIU-UHFFFAOYSA-N
MW287.73 g/mol
LogP2.43
Rot. Bonds3

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

(5-chloro-1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol (PubChem CID 20623930) has the molecular formula C10H10ClN3O3S and a molecular weight of 287.73 g/mol. Its IUPAC name is (5-chloro-1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol.

Molecular Properties

Compound Name(5-chloro-1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol
PubChem CID20623930
Molecular FormulaC10H10ClN3O3S
Molecular Weight287.73 g/mol
Exact Mass287.01
IUPAC Name(5-chloro-1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol
SMILESCc1nn(C)c(Cl)c1C(O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H10ClN3O3S/c1-5-8(10(11)13(2)12-5)9(15)6-3-4-7(18-6)14(16)17/h3-4,9,15H,1-2H3
InChIKeyIJQYFULBQKUMIU-UHFFFAOYSA-N
XLogP2.43
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.73
LogP ≤ 52.43
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

(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)(2-thienyl)methanol
CID 79018218
(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)(2-thienyl)methanol
CID 3697748
(1,3-Dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol
CID 20699058
(3-Ethyl-1,5-dimethylpyrazol-4-yl)-thiophen-2-ylmethanol
CID 171763190
(S)-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-thiophen-2-ylmethanol
CID 1479305
(R)-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-thiophen-2-ylmethanol
CID 1479306
2-(4-Chloro-1,3-dimethylpyrazol-5-yl)-1-(2,5-dimethylthiophen-3-yl)ethanol
CID 65861306
1-(4-Chloro-1,3-dimethylpyrazol-5-yl)-2-(3-methylthiophen-2-yl)propan-2-ol
CID 65861509
2-(4-Chloro-1,3-dimethylpyrazol-5-yl)-1-thiophen-3-ylethanol
CID 65862305
2-(4-Chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylthiophen-2-yl)ethanol
CID 65863118
2-(4-Chloro-1,3-dimethylpyrazol-5-yl)-1-(5-methylthiophen-2-yl)ethanol
CID 65864127
2-(4-Chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylthiophen-2-yl)ethanol
CID 65868228

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol?
The IUPAC name of (5-chloro-1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol (CID 20623930) is (5-chloro-1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol.
What is the SMILES notation for (5-chloro-1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol?
The canonical SMILES for (5-chloro-1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol is Cc1nn(C)c(Cl)c1C(O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (5-chloro-1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol?
The InChIKey is IJQYFULBQKUMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O3S/c1-5-8(10(11)13(2)12-5)9(15)6-3-4-7(18-6)14(16)17/h3-4,9,15H,1-2H3.
What are the key properties of (5-chloro-1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol?
(5-chloro-1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol has a molecular weight of 287.73 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3-dimethylpyrazol-4-yl)-(5-nitrothiophen-2-yl)methanol is sourced from PubChem (CID 20623930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).