[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid

C12H9Cl2F3N4O3S2 — CID 174397420

IUPAC[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid
SMILESNc1c(CS(=O)O)c(N(S)C=O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H9Cl2F3N4O3S2/c13-7-1-5(12(15,16)17)2-8(14)9(7)21-10(18)6(3-26(23)24)11(19-21)20(25)4-22/h1-2,4,25H,3,18H2,(H,23,24)
InChIKeyCDIUNCDBIYEUHF-UHFFFAOYSA-N
MW449.26 g/mol
LogP3.31
Rot. Bonds5

About [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid

[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid (PubChem CID 174397420) has the molecular formula C12H9Cl2F3N4O3S2 and a molecular weight of 449.26 g/mol. Its IUPAC name is [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid.

Molecular Properties

Compound Name[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid
PubChem CID174397420
Molecular FormulaC12H9Cl2F3N4O3S2
Molecular Weight449.26 g/mol
Exact Mass447.94
IUPAC Name[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid
SMILESNc1c(CS(=O)O)c(N(S)C=O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H9Cl2F3N4O3S2/c13-7-1-5(12(15,16)17)2-8(14)9(7)21-10(18)6(3-26(23)24)11(19-21)20(25)4-22/h1-2,4,25H,3,18H2,(H,23,24)
InChIKeyCDIUNCDBIYEUHF-UHFFFAOYSA-N
XLogP3.31
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[5-amino-3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanesulfinate
CID 174282954
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide
CID 10113566
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-fluoropyrazole-4-carbaldehyde
CID 22618567
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine
CID 22618371
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
N',5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carboximidamide
CID 54431617
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N'-hydroxy-4-methylsulfinylpyrazole-3-carboximidamide
CID 135696656
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-amine
CID 150758946
5-amino-1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbothioamide
CID 10298328
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-ethyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
CID 22618401
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
CID 71694809
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 22618473

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid?
The IUPAC name of [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid (CID 174397420) is [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid.
What is the SMILES notation for [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid?
The canonical SMILES for [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid is Nc1c(CS(=O)O)c(N(S)C=O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid?
The InChIKey is CDIUNCDBIYEUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F3N4O3S2/c13-7-1-5(12(15,16)17)2-8(14)9(7)21-10(18)6(3-26(23)24)11(19-21)20(25)4-22/h1-2,4,25H,3,18H2,(H,23,24).
What are the key properties of [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid?
[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid has a molecular weight of 449.26 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[formyl(sulfanyl)amino]pyrazol-4-yl]methanesulfinic acid is sourced from PubChem (CID 174397420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).