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

C18H20BrFN6S — CID 19573051

IUPAC1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCc1nn(CCCNC(=S)Nc2ccn(Cc3ccccc3F)n2)cc1Br
InChIInChI=1S/C18H20BrFN6S/c1-13-15(19)12-25(23-13)9-4-8-21-18(27)22-17-7-10-26(24-17)11-14-5-2-3-6-16(14)20/h2-3,5-7,10,12H,4,8-9,11H2,1H3,(H2,21,22,24,27)
InChIKeyYNYJNVNNIIMHSW-UHFFFAOYSA-N
MW451.37 g/mol
LogP3.71
Rot. Bonds7

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

1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19573051) has the molecular formula C18H20BrFN6S and a molecular weight of 451.37 g/mol. Its IUPAC name is 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19573051
Molecular FormulaC18H20BrFN6S
Molecular Weight451.37 g/mol
Exact Mass450.06
IUPAC Name1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCc1nn(CCCNC(=S)Nc2ccn(Cc3ccccc3F)n2)cc1Br
InChIInChI=1S/C18H20BrFN6S/c1-13-15(19)12-25(23-13)9-4-8-21-18(27)22-17-7-10-26(24-17)11-14-5-2-3-6-16(14)20/h2-3,5-7,10,12H,4,8-9,11H2,1H3,(H2,21,22,24,27)
InChIKeyYNYJNVNNIIMHSW-UHFFFAOYSA-N
XLogP3.71
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.71
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-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19324905
1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19572878
1-(1,3-dimethylpyrazol-4-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19342858
1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324796
1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19395220
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 19573015
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397366
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19580629
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343053
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19573124
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395363
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395237

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19573051) is 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea is Cc1nn(CCCNC(=S)Nc2ccn(Cc3ccccc3F)n2)cc1Br.
What is the InChIKey of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is YNYJNVNNIIMHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN6S/c1-13-15(19)12-25(23-13)9-4-8-21-18(27)22-17-7-10-26(24-17)11-14-5-2-3-6-16(14)20/h2-3,5-7,10,12H,4,8-9,11H2,1H3,(H2,21,22,24,27).
What are the key properties of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 451.37 g/mol, XLogP of 3.71, 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-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19573051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).