1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea

C16H18BrClN4S — CID 19676880

IUPAC1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea
SMILESS=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)NC1CCCC1
InChIInChI=1S/C16H18BrClN4S/c17-14-10-22(9-11-5-7-12(18)8-6-11)21-15(14)20-16(23)19-13-3-1-2-4-13/h5-8,10,13H,1-4,9H2,(H2,19,20,21,23)
InChIKeyRONSQDLOHABJMR-UHFFFAOYSA-N
MW413.77 g/mol
LogP4.58
Rot. Bonds4

About 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea

1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea (PubChem CID 19676880) has the molecular formula C16H18BrClN4S and a molecular weight of 413.77 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea
PubChem CID19676880
Molecular FormulaC16H18BrClN4S
Molecular Weight413.77 g/mol
Exact Mass412.01
IUPAC Name1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea
SMILESS=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)NC1CCCC1
InChIInChI=1S/C16H18BrClN4S/c17-14-10-22(9-11-5-7-12(18)8-6-11)21-15(14)20-16(23)19-13-3-1-2-4-13/h5-8,10,13H,1-4,9H2,(H2,19,20,21,23)
InChIKeyRONSQDLOHABJMR-UHFFFAOYSA-N
XLogP4.58
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.77
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
CID 19394949
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19393342
1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397308
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea
CID 19397433
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 19284266
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19392684
methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19676892
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399082
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
2-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19284205
1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea
CID 19652517
1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea
CID 19650547

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea?
The IUPAC name of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea (CID 19676880) is 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea.
What is the SMILES notation for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea?
The canonical SMILES for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea is S=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)NC1CCCC1.
What is the InChIKey of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea?
The InChIKey is RONSQDLOHABJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN4S/c17-14-10-22(9-11-5-7-12(18)8-6-11)21-15(14)20-16(23)19-13-3-1-2-4-13/h5-8,10,13H,1-4,9H2,(H2,19,20,21,23).
What are the key properties of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea?
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea has a molecular weight of 413.77 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea is sourced from PubChem (CID 19676880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).