N-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide

C19H22F3N3S — CID 19754673

IUPACN-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide
SMILESCn1cc(C(=S)Nc2ccccc2C2CCCCCC2)c(C(F)(F)F)n1
InChIInChI=1S/C19H22F3N3S/c1-25-12-15(17(24-25)19(20,21)22)18(26)23-16-11-7-6-10-14(16)13-8-4-2-3-5-9-13/h6-7,10-13H,2-5,8-9H2,1H3,(H,23,26)
InChIKeyGHXMDHRCBKZTHR-UHFFFAOYSA-N
MW381.47 g/mol
LogP5.66
Rot. Bonds3

About N-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide

N-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide (PubChem CID 19754673) has the molecular formula C19H22F3N3S and a molecular weight of 381.47 g/mol. Its IUPAC name is N-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide.

Molecular Properties

Compound NameN-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide
PubChem CID19754673
Molecular FormulaC19H22F3N3S
Molecular Weight381.47 g/mol
Exact Mass381.15
IUPAC NameN-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide
SMILESCn1cc(C(=S)Nc2ccccc2C2CCCCCC2)c(C(F)(F)F)n1
InChIInChI=1S/C19H22F3N3S/c1-25-12-15(17(24-25)19(20,21)22)18(26)23-16-11-7-6-10-14(16)13-8-4-2-3-5-9-13/h6-7,10-13H,2-5,8-9H2,1H3,(H,23,26)
InChIKeyGHXMDHRCBKZTHR-UHFFFAOYSA-N
XLogP5.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide?
The IUPAC name of N-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide (CID 19754673) is N-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide.
What is the SMILES notation for N-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide?
The canonical SMILES for N-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide is Cn1cc(C(=S)Nc2ccccc2C2CCCCCC2)c(C(F)(F)F)n1.
What is the InChIKey of N-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide?
The InChIKey is GHXMDHRCBKZTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3S/c1-25-12-15(17(24-25)19(20,21)22)18(26)23-16-11-7-6-10-14(16)13-8-4-2-3-5-9-13/h6-7,10-13H,2-5,8-9H2,1H3,(H,23,26).
What are the key properties of N-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide?
N-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide has a molecular weight of 381.47 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide is sourced from PubChem (CID 19754673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).