4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide

C22H28ClN7S — CID 19289692

IUPAC4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
SMILESCCn1ncc(Cn2cc(NC(=S)N3CCN(Cc4ccc(Cl)cc4)CC3)cn2)c1C
InChIInChI=1S/C22H28ClN7S/c1-3-30-17(2)19(12-25-30)15-29-16-21(13-24-29)26-22(31)28-10-8-27(9-11-28)14-18-4-6-20(23)7-5-18/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3,(H,26,31)
InChIKeyHOHLDUJUSSMLED-UHFFFAOYSA-N
MW458.04 g/mol
LogP3.62
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide

4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (PubChem CID 19289692) has the molecular formula C22H28ClN7S and a molecular weight of 458.04 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
PubChem CID19289692
Molecular FormulaC22H28ClN7S
Molecular Weight458.04 g/mol
Exact Mass457.18
IUPAC Name4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
SMILESCCn1ncc(Cn2cc(NC(=S)N3CCN(Cc4ccc(Cl)cc4)CC3)cn2)c1C
InChIInChI=1S/C22H28ClN7S/c1-3-30-17(2)19(12-25-30)15-29-16-21(13-24-29)26-22(31)28-10-8-27(9-11-28)14-18-4-6-20(23)7-5-18/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3,(H,26,31)
InChIKeyHOHLDUJUSSMLED-UHFFFAOYSA-N
XLogP3.62
TPSA54.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.04
LogP ≤ 53.62
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-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574537
4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574255
1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445910
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
1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445884
4-[(4-fluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289511
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea
CID 19325091
N-(1-benzylpyrazol-4-yl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289357
4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291667
2-(4-chlorophenyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]cyclopropane-1-carboxamide
CID 19340322

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (CID 19289692) is 4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is CCn1ncc(Cn2cc(NC(=S)N3CCN(Cc4ccc(Cl)cc4)CC3)cn2)c1C.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The InChIKey is HOHLDUJUSSMLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7S/c1-3-30-17(2)19(12-25-30)15-29-16-21(13-24-29)26-22(31)28-10-8-27(9-11-28)14-18-4-6-20(23)7-5-18/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3,(H,26,31).
What are the key properties of 4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide has a molecular weight of 458.04 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).