5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid

C12H7ClF3N3O4S — CID 173392334

IUPAC5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(C(=O)S)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H7ClF3N3O4S/c1-18-9(12(14,15)16)8(13)10(17-18)23-5-2-3-7(19(21)22)6(4-5)11(20)24/h2-4H,1H3,(H,20,24)
InChIKeyDWHYXIRJPSWXSK-UHFFFAOYSA-N
MW381.72 g/mol
LogP3.86
Rot. Bonds4

About 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid

5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid (PubChem CID 173392334) has the molecular formula C12H7ClF3N3O4S and a molecular weight of 381.72 g/mol. Its IUPAC name is 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid.

Molecular Properties

Compound Name5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid
PubChem CID173392334
Molecular FormulaC12H7ClF3N3O4S
Molecular Weight381.72 g/mol
Exact Mass380.98
IUPAC Name5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(C(=O)S)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H7ClF3N3O4S/c1-18-9(12(14,15)16)8(13)10(17-18)23-5-2-3-7(19(21)22)6(4-5)11(20)24/h2-4H,1H3,(H,20,24)
InChIKeyDWHYXIRJPSWXSK-UHFFFAOYSA-N
XLogP3.86
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.72
LogP ≤ 53.86
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
CID 15017278
Methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate
CID 15017282
Methyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
CID 15017283
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-ethyl-2-nitrobenzamide
CID 15017284
1-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone
CID 19779921
2-[[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid
CID 22159838
5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoic acid
CID 53860244
3-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enenitrile
CID 53878727
N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine
CID 57072550
1-[2-Amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone
CID 67754789
3-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid
CID 70375029
2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid
CID 70375121

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid?
The IUPAC name of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid (CID 173392334) is 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid.
What is the SMILES notation for 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid?
The canonical SMILES for 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid is Cn1nc(Oc2ccc([N+](=O)[O-])c(C(=O)S)c2)c(Cl)c1C(F)(F)F.
What is the InChIKey of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid?
The InChIKey is DWHYXIRJPSWXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O4S/c1-18-9(12(14,15)16)8(13)10(17-18)23-5-2-3-7(19(21)22)6(4-5)11(20)24/h2-4H,1H3,(H,20,24).
What are the key properties of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid?
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid has a molecular weight of 381.72 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenecarbothioic S-acid is sourced from PubChem (CID 173392334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).