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

C21H26BrFN6S — CID 19573129

IUPAC1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(CCCNC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c(C)c1Br
InChIInChI=1S/C21H26BrFN6S/c1-13-19(22)15(3)28(26-13)11-5-10-24-21(30)25-20-14(2)27-29(16(20)4)12-17-6-8-18(23)9-7-17/h6-9H,5,10-12H2,1-4H3,(H2,24,25,30)
InChIKeyOUMQMCQIFOFZLN-UHFFFAOYSA-N
MW493.45 g/mol
LogP4.64
Rot. Bonds7

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

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19573129) has the molecular formula C21H26BrFN6S and a molecular weight of 493.45 g/mol. Its IUPAC name is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
PubChem CID19573129
Molecular FormulaC21H26BrFN6S
Molecular Weight493.45 g/mol
Exact Mass492.11
IUPAC Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(CCCNC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c(C)c1Br
InChIInChI=1S/C21H26BrFN6S/c1-13-19(22)15(3)28(26-13)11-5-10-24-21(30)25-20-14(2)27-29(16(20)4)12-17-6-8-18(23)9-7-17/h6-9H,5,10-12H2,1-4H3,(H2,24,25,30)
InChIKeyOUMQMCQIFOFZLN-UHFFFAOYSA-N
XLogP4.64
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 54.64
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'}

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Related Compounds

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19677964
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677119
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342478
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea
CID 19334296
1-butyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 19447780
1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677134
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342545
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19344624
1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 2211968
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342568
1-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342487
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19342457

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19573129) is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is Cc1nn(CCCNC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c(C)c1Br.
What is the InChIKey of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The InChIKey is OUMQMCQIFOFZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN6S/c1-13-19(22)15(3)28(26-13)11-5-10-24-21(30)25-20-14(2)27-29(16(20)4)12-17-6-8-18(23)9-7-17/h6-9H,5,10-12H2,1-4H3,(H2,24,25,30).
What are the key properties of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 493.45 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19573129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).