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

C22H29N7S — CID 19291753

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
SMILESCc1ccc(Cn2cc(NC(=S)N3CCN(Cc4cn(C)nc4C)CC3)cn2)cc1
InChIInChI=1S/C22H29N7S/c1-17-4-6-19(7-5-17)13-29-16-21(12-23-29)24-22(30)28-10-8-27(9-11-28)15-20-14-26(3)25-18(20)2/h4-7,12,14,16H,8-11,13,15H2,1-3H3,(H,24,30)
InChIKeyKLDIFBDNGUGZLL-UHFFFAOYSA-N
MW423.59 g/mol
LogP2.80
Rot. Bonds5

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

4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (PubChem CID 19291753) has the molecular formula C22H29N7S and a molecular weight of 423.59 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
PubChem CID19291753
Molecular FormulaC22H29N7S
Molecular Weight423.59 g/mol
Exact Mass423.22
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
SMILESCc1ccc(Cn2cc(NC(=S)N3CCN(Cc4cn(C)nc4C)CC3)cn2)cc1
InChIInChI=1S/C22H29N7S/c1-17-4-6-19(7-5-17)13-29-16-21(12-23-29)24-22(30)28-10-8-27(9-11-28)15-20-14-26(3)25-18(20)2/h4-7,12,14,16H,8-11,13,15H2,1-3H3,(H,24,30)
InChIKeyKLDIFBDNGUGZLL-UHFFFAOYSA-N
XLogP2.80
TPSA54.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 52.80
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-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291763
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
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293329
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291621
N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291500
N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291627
4-[(4-fluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289511
N-(1-benzylpyrazol-4-yl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289357
4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289692
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 19326745
4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289620

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (CID 19291753) is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is Cc1ccc(Cn2cc(NC(=S)N3CCN(Cc4cn(C)nc4C)CC3)cn2)cc1.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The InChIKey is KLDIFBDNGUGZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7S/c1-17-4-6-19(7-5-17)13-29-16-21(12-23-29)24-22(30)28-10-8-27(9-11-28)15-20-14-26(3)25-18(20)2/h4-7,12,14,16H,8-11,13,15H2,1-3H3,(H,24,30).
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide has a molecular weight of 423.59 g/mol, XLogP of 2.80, 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-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).