N-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C22H22F3N5S — CID 146037862

IUPACN-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCn1nc(-c2ccccc2)cc1NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F3N5S/c1-28-20(15-19(27-28)16-6-3-2-4-7-16)26-21(31)30-12-10-29(11-13-30)18-9-5-8-17(14-18)22(23,24)25/h2-9,14-15H,10-13H2,1H3,(H,26,31)
InChIKeyCRMBPLDXRZCIPH-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.62
Rot. Bonds3

About N-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 146037862) has the molecular formula C22H22F3N5S and a molecular weight of 445.51 g/mol. Its IUPAC name is N-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID146037862
Molecular FormulaC22H22F3N5S
Molecular Weight445.51 g/mol
Exact Mass445.15
IUPAC NameN-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCn1nc(-c2ccccc2)cc1NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F3N5S/c1-28-20(15-19(27-28)16-6-3-2-4-7-16)26-21(31)30-12-10-29(11-13-30)18-9-5-8-17(14-18)22(23,24)25/h2-9,14-15H,10-13H2,1H3,(H,26,31)
InChIKeyCRMBPLDXRZCIPH-UHFFFAOYSA-N
XLogP4.62
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-(4,6-dimethylpyridin-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine
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Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 146037862) is N-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is Cn1nc(-c2ccccc2)cc1NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is CRMBPLDXRZCIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5S/c1-28-20(15-19(27-28)16-6-3-2-4-7-16)26-21(31)30-12-10-29(11-13-30)18-9-5-8-17(14-18)22(23,24)25/h2-9,14-15H,10-13H2,1H3,(H,26,31).
What are the key properties of N-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 445.51 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-3-phenylpyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 146037862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).