4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide

C21H26FN7S — CID 19291763

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
SMILESCc1nn(C)cc1CN1CCN(C(=S)Nc2cnn(Cc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C21H26FN7S/c1-16-18(13-26(2)25-16)14-27-7-9-28(10-8-27)21(30)24-20-11-23-29(15-20)12-17-3-5-19(22)6-4-17/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,24,30)
InChIKeyRICGYHRVXPFGCC-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.63
Rot. Bonds5

About 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide

4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (PubChem CID 19291763) has the molecular formula C21H26FN7S and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
PubChem CID19291763
Molecular FormulaC21H26FN7S
Molecular Weight427.55 g/mol
Exact Mass427.20
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
SMILESCc1nn(C)cc1CN1CCN(C(=S)Nc2cnn(Cc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C21H26FN7S/c1-16-18(13-26(2)25-16)14-27-7-9-28(10-8-27)21(30)24-20-11-23-29(15-20)12-17-3-5-19(22)6-4-17/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,24,30)
InChIKeyRICGYHRVXPFGCC-UHFFFAOYSA-N
XLogP2.63
TPSA54.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291753
4-[(4-fluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289511
4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574387
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291631
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293480
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293329
4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574258
4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574596
4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 17024063
N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291627
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324821
N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19289541

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (CID 19291763) is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is Cc1nn(C)cc1CN1CCN(C(=S)Nc2cnn(Cc3ccc(F)cc3)c2)CC1.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The InChIKey is RICGYHRVXPFGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7S/c1-16-18(13-26(2)25-16)14-27-7-9-28(10-8-27)21(30)24-20-11-23-29(15-20)12-17-3-5-19(22)6-4-17/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,24,30).
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide has a molecular weight of 427.55 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).