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

C21H21F3N4OS — CID 19343731

IUPAC1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1ccc(OC(F)F)c(NC(=S)Nc2c(C)nn(Cc3ccccc3F)c2C)c1
InChIInChI=1S/C21H21F3N4OS/c1-12-8-9-18(29-20(23)24)17(10-12)25-21(30)26-19-13(2)27-28(14(19)3)11-15-6-4-5-7-16(15)22/h4-10,20H,11H2,1-3H3,(H2,25,26,30)
InChIKeyPVQGGKCYCQYHLH-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.41
Rot. Bonds6

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

1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19343731) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
PubChem CID19343731
Molecular FormulaC21H21F3N4OS
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1ccc(OC(F)F)c(NC(=S)Nc2c(C)nn(Cc3ccccc3F)c2C)c1
InChIInChI=1S/C21H21F3N4OS/c1-12-8-9-18(29-20(23)24)17(10-12)25-21(30)26-19-13(2)27-28(14(19)3)11-15-6-4-5-7-16(15)22/h4-10,20H,11H2,1-3H3,(H2,25,26,30)
InChIKeyPVQGGKCYCQYHLH-UHFFFAOYSA-N
XLogP5.41
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(difluoromethoxy)phenyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342437
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19343007
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342489
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19343710
1-benzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343683
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
CID 19403625
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea
CID 19677783
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19343693
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342916
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
CID 2205575
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343728
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
CID 19397136

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19343731) is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is Cc1ccc(OC(F)F)c(NC(=S)Nc2c(C)nn(Cc3ccccc3F)c2C)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The InChIKey is PVQGGKCYCQYHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c1-12-8-9-18(29-20(23)24)17(10-12)25-21(30)26-19-13(2)27-28(14(19)3)11-15-6-4-5-7-16(15)22/h4-10,20H,11H2,1-3H3,(H2,25,26,30).
What are the key properties of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 434.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19343731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).