N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide

C14H12Cl3F3N6O2S — CID 154042357

IUPACN-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide
SMILESCS(=O)c1c(/C(N)=N\NC(=O)CCl)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H12Cl3F3N6O2S/c1-29(28)11-9(12(21)24-23-8(27)4-15)25-26(13(11)22)10-6(16)2-5(3-7(10)17)14(18,19)20/h2-3H,4,22H2,1H3,(H2,21,24)(H,23,27)
InChIKeyZAGNZKYJSCGQGK-UHFFFAOYSA-N
MW491.71 g/mol
LogP2.49
Rot. Bonds5

About N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide

N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide (PubChem CID 154042357) has the molecular formula C14H12Cl3F3N6O2S and a molecular weight of 491.71 g/mol. Its IUPAC name is N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide
PubChem CID154042357
Molecular FormulaC14H12Cl3F3N6O2S
Molecular Weight491.71 g/mol
Exact Mass489.98
IUPAC NameN-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide
SMILESCS(=O)c1c(/C(N)=N\NC(=O)CCl)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H12Cl3F3N6O2S/c1-29(28)11-9(12(21)24-23-8(27)4-15)25-26(13(11)22)10-6(16)2-5(3-7(10)17)14(18,19)20/h2-3H,4,22H2,1H3,(H2,21,24)(H,23,27)
InChIKeyZAGNZKYJSCGQGK-UHFFFAOYSA-N
XLogP2.49
TPSA128.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.71
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide?
The IUPAC name of N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide (CID 154042357) is N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide.
What is the SMILES notation for N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide?
The canonical SMILES for N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide is CS(=O)c1c(/C(N)=N\NC(=O)CCl)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide?
The InChIKey is ZAGNZKYJSCGQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3F3N6O2S/c1-29(28)11-9(12(21)24-23-8(27)4-15)25-26(13(11)22)10-6(16)2-5(3-7(10)17)14(18,19)20/h2-3H,4,22H2,1H3,(H2,21,24)(H,23,27).
What are the key properties of N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide?
N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide has a molecular weight of 491.71 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]-2-chloroacetamide is sourced from PubChem (CID 154042357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).