N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide

C10H7ClN4O2S — CID 146507212

IUPACN-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide
SMILESO=[N+]([O-])c1ccn(C(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C10H7ClN4O2S/c11-7-1-3-8(4-2-7)12-10(18)14-6-5-9(13-14)15(16)17/h1-6H,(H,12,18)
InChIKeyQXGOGHSBPUPIDM-UHFFFAOYSA-N
MW282.71 g/mol
LogP2.69
Rot. Bonds2

About N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide

N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide (PubChem CID 146507212) has the molecular formula C10H7ClN4O2S and a molecular weight of 282.71 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide
PubChem CID146507212
Molecular FormulaC10H7ClN4O2S
Molecular Weight282.71 g/mol
Exact Mass282.00
IUPAC NameN-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide
SMILESO=[N+]([O-])c1ccn(C(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C10H7ClN4O2S/c11-7-1-3-8(4-2-7)12-10(18)14-6-5-9(13-14)15(16)17/h1-6H,(H,12,18)
InChIKeyQXGOGHSBPUPIDM-UHFFFAOYSA-N
XLogP2.69
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide (CID 146507212) is N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide is O=[N+]([O-])c1ccn(C(=S)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide?
The InChIKey is QXGOGHSBPUPIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O2S/c11-7-1-3-8(4-2-7)12-10(18)14-6-5-9(13-14)15(16)17/h1-6H,(H,12,18).
What are the key properties of N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide?
N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide has a molecular weight of 282.71 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-nitropyrazole-1-carbothioamide is sourced from PubChem (CID 146507212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).