ethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide

C19H23F5N4O — CID 145195112

IUPACethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide
SMILESC/C(=N/c1c(C)c(CF)nn1C(C)c1ccc(C(F)(F)F)c(F)c1)NC=O.CC
InChIInChI=1S/C17H17F5N4O.C2H6/c1-9-15(7-18)25-26(16(9)24-11(3)23-8-27)10(2)12-4-5-13(14(19)6-12)17(20,21)22;1-2/h4-6,8,10H,7H2,1-3H3,(H,23,24,27);1-2H3
InChIKeyYWKDWAAZXKSLNV-UHFFFAOYSA-N
MW418.41 g/mol
LogP5.25
Rot. Bonds5

About ethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide

ethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide (PubChem CID 145195112) has the molecular formula C19H23F5N4O and a molecular weight of 418.41 g/mol. Its IUPAC name is ethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide.

Molecular Properties

Compound Nameethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide
PubChem CID145195112
Molecular FormulaC19H23F5N4O
Molecular Weight418.41 g/mol
Exact Mass418.18
IUPAC Nameethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide
SMILESC/C(=N/c1c(C)c(CF)nn1C(C)c1ccc(C(F)(F)F)c(F)c1)NC=O.CC
InChIInChI=1S/C17H17F5N4O.C2H6/c1-9-15(7-18)25-26(16(9)24-11(3)23-8-27)10(2)12-4-5-13(14(19)6-12)17(20,21)22;1-2/h4-6,8,10H,7H2,1-3H3,(H,23,24,27);1-2H3
InChIKeyYWKDWAAZXKSLNV-UHFFFAOYSA-N
XLogP5.25
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide?
The IUPAC name of ethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide (CID 145195112) is ethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide.
What is the SMILES notation for ethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide?
The canonical SMILES for ethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide is C/C(=N/c1c(C)c(CF)nn1C(C)c1ccc(C(F)(F)F)c(F)c1)NC=O.CC.
What is the InChIKey of ethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide?
The InChIKey is YWKDWAAZXKSLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N4O.C2H6/c1-9-15(7-18)25-26(16(9)24-11(3)23-8-27)10(2)12-4-5-13(14(19)6-12)17(20,21)22;1-2/h4-6,8,10H,7H2,1-3H3,(H,23,24,27);1-2H3.
What are the key properties of ethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide?
ethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide has a molecular weight of 418.41 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(Z)-N-[5-(fluoromethyl)-2-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methylpyrazol-3-yl]-C-methylcarbonimidoyl]formamide is sourced from PubChem (CID 145195112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).