N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide

C20H12Cl2F3N5O2S — CID 139207138

IUPACN-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H12Cl2F3N5O2S/c1-32-13-4-2-10(3-5-13)18(31)28-19(33)27-16-8-12(9-26)29-30(16)17-14(21)6-11(7-15(17)22)20(23,24)25/h2-8H,1H3,(H2,27,28,31,33)
InChIKeyFAIXTXGGFAJBIL-UHFFFAOYSA-N
MW514.32 g/mol
LogP5.20
Rot. Bonds4

About N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide

N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide (PubChem CID 139207138) has the molecular formula C20H12Cl2F3N5O2S and a molecular weight of 514.32 g/mol. Its IUPAC name is N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide
PubChem CID139207138
Molecular FormulaC20H12Cl2F3N5O2S
Molecular Weight514.32 g/mol
Exact Mass513.00
IUPAC NameN-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H12Cl2F3N5O2S/c1-32-13-4-2-10(3-5-13)18(31)28-19(33)27-16-8-12(9-26)29-30(16)17-14(21)6-11(7-15(17)22)20(23,24)25/h2-8H,1H3,(H2,27,28,31,33)
InChIKeyFAIXTXGGFAJBIL-UHFFFAOYSA-N
XLogP5.20
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.32
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide (CID 139207138) is N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is FAIXTXGGFAJBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3N5O2S/c1-32-13-4-2-10(3-5-13)18(31)28-19(33)27-16-8-12(9-26)29-30(16)17-14(21)6-11(7-15(17)22)20(23,24)25/h2-8H,1H3,(H2,27,28,31,33).
What are the key properties of N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide?
N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 514.32 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 139207138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).