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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Related Compounds

N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(methylthio)ethanamine
CID 16188988
1-methyl-4-phenyl-3-trifluoromethyl-1H-pyrazole
CID 2740138
4-[1-(difluoromethyl)-1H-pyrazol-4-yl]aniline
CID 63327958
3-(4-ethyl-3-phenylpyrazol-1-yl)-N-methylpropan-1-amine
CID 44321416
N-[[1-(2,4-difluorophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]pentan-1-amine
CID 72545823
3-(4-Fluorophenyl)-1-phenylpyrazole-4-carbothioamide
CID 71732863
4-[(1S)-1-(cyclohepten-1-yl)ethyl]-1-(3-fluorophenyl)pyrazole
CID 166448284
2-cyano-3-(2,5-dimethyl-3-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}phenyl)-2-propenethioamide
CID 1266138
1-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 1295858
1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2206684
4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 2208715
1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2209260

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).