N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

C27H31N7S — CID 19291627

IUPACN-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=S)Nc2cnn(Cc3ccccc3)c2)CC1
InChIInChI=1S/C27H31N7S/c1-21-26(22(2)34(30-21)25-11-7-4-8-12-25)20-31-13-15-32(16-14-31)27(35)29-24-17-28-33(19-24)18-23-9-5-3-6-10-23/h3-12,17,19H,13-16,18,20H2,1-2H3,(H,29,35)
InChIKeyJKNDKNWILIHVEX-UHFFFAOYSA-N
MW485.66 g/mol
LogP4.25
Rot. Bonds6

About N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (PubChem CID 19291627) has the molecular formula C27H31N7S and a molecular weight of 485.66 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
PubChem CID19291627
Molecular FormulaC27H31N7S
Molecular Weight485.66 g/mol
Exact Mass485.24
IUPAC NameN-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=S)Nc2cnn(Cc3ccccc3)c2)CC1
InChIInChI=1S/C27H31N7S/c1-21-26(22(2)34(30-21)25-11-7-4-8-12-25)20-31-13-15-32(16-14-31)27(35)29-24-17-28-33(19-24)18-23-9-5-3-6-10-23/h3-12,17,19H,13-16,18,20H2,1-2H3,(H,29,35)
InChIKeyJKNDKNWILIHVEX-UHFFFAOYSA-N
XLogP4.25
TPSA54.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.66
LogP ≤ 54.25
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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291621
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291631
4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574258
N-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291590
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 19291616
N-(1-benzylpyrazol-4-yl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289357
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291753
4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574596
4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574255
4-[(4-fluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289511
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291763

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (CID 19291627) is N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=S)Nc2cnn(Cc3ccccc3)c2)CC1.
What is the InChIKey of N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The InChIKey is JKNDKNWILIHVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7S/c1-21-26(22(2)34(30-21)25-11-7-4-8-12-25)20-31-13-15-32(16-14-31)27(35)29-24-17-28-33(19-24)18-23-9-5-3-6-10-23/h3-12,17,19H,13-16,18,20H2,1-2H3,(H,29,35).
What are the key properties of N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide has a molecular weight of 485.66 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).