[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate

C14H11Cl2F3N4O3S — CID 54069500

IUPAC[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate
SMILESCOC(=O)ON=Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC
InChIInChI=1S/C14H11Cl2F3N4O3S/c1-25-13(24)26-21-5-9-11(27-2)12(20)23(22-9)10-7(15)3-6(4-8(10)16)14(17,18)19/h3-5H,20H2,1-2H3
InChIKeyMFJWNEPHTYWSPJ-UHFFFAOYSA-N
MW443.23 g/mol
LogP4.62
Rot. Bonds4

About [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate

[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate (PubChem CID 54069500) has the molecular formula C14H11Cl2F3N4O3S and a molecular weight of 443.23 g/mol. Its IUPAC name is [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate.

Molecular Properties

Compound Name[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate
PubChem CID54069500
Molecular FormulaC14H11Cl2F3N4O3S
Molecular Weight443.23 g/mol
Exact Mass441.99
IUPAC Name[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate
SMILESCOC(=O)ON=Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC
InChIInChI=1S/C14H11Cl2F3N4O3S/c1-25-13(24)26-21-5-9-11(27-2)12(20)23(22-9)10-7(15)3-6(4-8(10)16)14(17,18)19/h3-5H,20H2,1-2H3
InChIKeyMFJWNEPHTYWSPJ-UHFFFAOYSA-N
XLogP4.62
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.23
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate
CID 18005466
[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate
CID 54551100
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methoxy-4-(trifluoromethylsulfanyl)pyrazole-3-carboxamide
CID 14800159
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine
CID 143713681
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonylpyrazole-3-carboxamide
CID 22618398
methyl 2-bromo-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]propanoate
CID 59385336
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 22618473
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-fluoropyrazole-4-carbaldehyde
CID 22618567
methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
CID 15980441
4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 14054706
methyl N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylcarbamate
CID 11518466
(NE)-N-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4-methylsulfonylpyrazol-3-yl]methylidene]hydroxylamine
CID 135696630

Frequently Asked Questions

What is the IUPAC name of [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate?
The IUPAC name of [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate (CID 54069500) is [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate.
What is the SMILES notation for [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate?
The canonical SMILES for [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate is COC(=O)ON=Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC.
What is the InChIKey of [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate?
The InChIKey is MFJWNEPHTYWSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3N4O3S/c1-25-13(24)26-21-5-9-11(27-2)12(20)23(22-9)10-7(15)3-6(4-8(10)16)14(17,18)19/h3-5H,20H2,1-2H3.
What are the key properties of [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate?
[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate has a molecular weight of 443.23 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate is sourced from PubChem (CID 54069500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).