1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea

C17H23FN4OS — CID 19343693

IUPAC1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1c(C)nn(Cc2ccccc2F)c1C
InChIInChI=1S/C17H23FN4OS/c1-12-16(20-17(24)19-9-6-10-23-3)13(2)22(21-12)11-14-7-4-5-8-15(14)18/h4-5,7-8H,6,9-11H2,1-3H3,(H2,19,20,24)
InChIKeyCYHUVCGDBSRSHU-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.01
Rot. Bonds7

About 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea

1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea (PubChem CID 19343693) has the molecular formula C17H23FN4OS and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea
PubChem CID19343693
Molecular FormulaC17H23FN4OS
Molecular Weight350.46 g/mol
Exact Mass350.16
IUPAC Name1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1c(C)nn(Cc2ccccc2F)c1C
InChIInChI=1S/C17H23FN4OS/c1-12-16(20-17(24)19-9-6-10-23-3)13(2)22(21-12)11-14-7-4-5-8-15(14)18/h4-5,7-8H,6,9-11H2,1-3H3,(H2,19,20,24)
InChIKeyCYHUVCGDBSRSHU-UHFFFAOYSA-N
XLogP3.01
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343683
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343728
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19343710
1,1-dibenzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 17025195
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea
CID 19342765
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
CID 4777534
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylbenzamide
CID 19408274
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343731
1-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342602
1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-amine
CID 7019295
1-(4-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381589
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19344384

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea (CID 19343693) is 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)Nc1c(C)nn(Cc2ccccc2F)c1C.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea?
The InChIKey is CYHUVCGDBSRSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4OS/c1-12-16(20-17(24)19-9-6-10-23-3)13(2)22(21-12)11-14-7-4-5-8-15(14)18/h4-5,7-8H,6,9-11H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea?
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea has a molecular weight of 350.46 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 19343693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).