1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea

C16H15BrClFN6S — CID 19327019

IUPAC1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCn1ncc(Br)c1CNC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C16H15BrClFN6S/c1-24-14(11(17)7-21-24)8-20-16(26)22-15-5-6-25(23-15)9-10-12(18)3-2-4-13(10)19/h2-7H,8-9H2,1H3,(H2,20,22,23,26)
InChIKeyPMWSFIMXWZVLFD-UHFFFAOYSA-N
MW457.76 g/mol
LogP3.71
Rot. Bonds5

About 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea

1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19327019) has the molecular formula C16H15BrClFN6S and a molecular weight of 457.76 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19327019
Molecular FormulaC16H15BrClFN6S
Molecular Weight457.76 g/mol
Exact Mass455.99
IUPAC Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCn1ncc(Br)c1CNC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C16H15BrClFN6S/c1-24-14(11(17)7-21-24)8-20-16(26)22-15-5-6-25(23-15)9-10-12(18)3-2-4-13(10)19/h2-7H,8-9H2,1H3,(H2,20,22,23,26)
InChIKeyPMWSFIMXWZVLFD-UHFFFAOYSA-N
XLogP3.71
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.76
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327034
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401629
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19326894
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397134
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343465
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397438
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475845
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 17374982
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327201
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19328757

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19327019) is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea is Cn1ncc(Br)c1CNC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is PMWSFIMXWZVLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFN6S/c1-24-14(11(17)7-21-24)8-20-16(26)22-15-5-6-25(23-15)9-10-12(18)3-2-4-13(10)19/h2-7H,8-9H2,1H3,(H2,20,22,23,26).
What are the key properties of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 457.76 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19327019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).