4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide

C22H23ClFN5S — CID 17024064

IUPAC4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
SMILESFc1cccc(Cl)c1Cn1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H23ClFN5S/c23-19-7-4-8-20(24)18(19)16-29-10-9-21(26-29)25-22(30)28-13-11-27(12-14-28)15-17-5-2-1-3-6-17/h1-10H,11-16H2,(H,25,26,30)
InChIKeyOALBWJGARSIHKI-UHFFFAOYSA-N
MW443.98 g/mol
LogP4.24
Rot. Bonds5

About 4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide

4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide (PubChem CID 17024064) has the molecular formula C22H23ClFN5S and a molecular weight of 443.98 g/mol. Its IUPAC name is 4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
PubChem CID17024064
Molecular FormulaC22H23ClFN5S
Molecular Weight443.98 g/mol
Exact Mass443.13
IUPAC Name4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
SMILESFc1cccc(Cl)c1Cn1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H23ClFN5S/c23-19-7-4-8-20(24)18(19)16-29-10-9-21(26-29)25-22(30)28-13-11-27(12-14-28)15-17-5-2-1-3-6-17/h1-10H,11-16H2,(H,25,26,30)
InChIKeyOALBWJGARSIHKI-UHFFFAOYSA-N
XLogP4.24
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.24
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

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574531
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289633
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574446
4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19574321
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399520
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401629
4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19574298
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291760
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea
CID 17300752
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397134

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide (CID 17024064) is 4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide is Fc1cccc(Cl)c1Cn1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide?
The InChIKey is OALBWJGARSIHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5S/c23-19-7-4-8-20(24)18(19)16-29-10-9-21(26-29)25-22(30)28-13-11-27(12-14-28)15-17-5-2-1-3-6-17/h1-10H,11-16H2,(H,25,26,30).
What are the key properties of 4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide?
4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide has a molecular weight of 443.98 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 17024064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).