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

C21H23FN4S — CID 19342478

IUPAC1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCCc1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C21H23FN4S/c1-4-16-7-11-19(12-8-16)23-21(27)24-20-14(2)25-26(15(20)3)13-17-5-9-18(22)10-6-17/h5-12H,4,13H2,1-3H3,(H2,23,24,27)
InChIKeyRIXGOZDCNMAWGF-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.06
Rot. Bonds5

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

1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19342478) has the molecular formula C21H23FN4S and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
PubChem CID19342478
Molecular FormulaC21H23FN4S
Molecular Weight382.51 g/mol
Exact Mass382.16
IUPAC Name1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCCc1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C21H23FN4S/c1-4-16-7-11-19(12-8-16)23-21(27)24-20-14(2)25-26(15(20)3)13-17-5-9-18(22)10-6-17/h5-12H,4,13H2,1-3H3,(H2,23,24,27)
InChIKeyRIXGOZDCNMAWGF-UHFFFAOYSA-N
XLogP5.06
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea
CID 19677121
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677119
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-(4-sulfamoylphenyl)thiourea
CID 19677153
1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677134
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea
CID 19342997
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342545
1-(3-acetylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 17300732
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343777
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19677964

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19342478) is 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is CCc1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The InChIKey is RIXGOZDCNMAWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4S/c1-4-16-7-11-19(12-8-16)23-21(27)24-20-14(2)25-26(15(20)3)13-17-5-9-18(22)10-6-17/h5-12H,4,13H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 382.51 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19342478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).