1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea

C19H22BrFN6S — CID 19397448

IUPAC1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)Nc2nn(Cc3ccc(F)cc3)cc2Br)n1
InChIInChI=1S/C19H22BrFN6S/c1-13-10-14(2)27(24-13)9-3-8-22-19(28)23-18-17(20)12-26(25-18)11-15-4-6-16(21)7-5-15/h4-7,10,12H,3,8-9,11H2,1-2H3,(H2,22,23,25,28)
InChIKeyVJOOJKJBMRYNNU-UHFFFAOYSA-N
MW465.40 g/mol
LogP4.02
Rot. Bonds7

About 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea

1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (PubChem CID 19397448) has the molecular formula C19H22BrFN6S and a molecular weight of 465.40 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
PubChem CID19397448
Molecular FormulaC19H22BrFN6S
Molecular Weight465.40 g/mol
Exact Mass464.08
IUPAC Name1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)Nc2nn(Cc3ccc(F)cc3)cc2Br)n1
InChIInChI=1S/C19H22BrFN6S/c1-13-10-14(2)27(24-13)9-3-8-22-19(28)23-18-17(20)12-26(25-18)11-15-4-6-16(21)7-5-15/h4-7,10,12H,3,8-9,11H2,1-2H3,(H2,22,23,25,28)
InChIKeyVJOOJKJBMRYNNU-UHFFFAOYSA-N
XLogP4.02
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]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-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19403366
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-butylthiourea
CID 19397408
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 17263519
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19397421
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
CID 19399136
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19334293
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea
CID 19397433
2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide
CID 51217423
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19573118
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445663
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19573129
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19334102

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (CID 19397448) is 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is Cc1cc(C)n(CCCNC(=S)Nc2nn(Cc3ccc(F)cc3)cc2Br)n1.
What is the InChIKey of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The InChIKey is VJOOJKJBMRYNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN6S/c1-13-10-14(2)27(24-13)9-3-8-22-19(28)23-18-17(20)12-26(25-18)11-15-4-6-16(21)7-5-15/h4-7,10,12H,3,8-9,11H2,1-2H3,(H2,22,23,25,28).
What are the key properties of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea has a molecular weight of 465.40 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19397448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).