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

C20H20ClFN4S — CID 19677134

IUPAC1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)cc1Cl
InChIInChI=1S/C20H20ClFN4S/c1-12-4-9-17(10-18(12)21)23-20(27)24-19-13(2)25-26(14(19)3)11-15-5-7-16(22)8-6-15/h4-10H,11H2,1-3H3,(H2,23,24,27)
InChIKeyZZMPUKSUXWPZQP-UHFFFAOYSA-N
MW402.93 g/mol
LogP5.46
Rot. Bonds4

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

1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19677134) has the molecular formula C20H20ClFN4S and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
PubChem CID19677134
Molecular FormulaC20H20ClFN4S
Molecular Weight402.93 g/mol
Exact Mass402.11
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)cc1Cl
InChIInChI=1S/C20H20ClFN4S/c1-12-4-9-17(10-18(12)21)23-20(27)24-19-13(2)25-26(14(19)3)11-15-5-7-16(22)8-6-15/h4-10H,11H2,1-3H3,(H2,23,24,27)
InChIKeyZZMPUKSUXWPZQP-UHFFFAOYSA-N
XLogP5.46
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.46
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-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342487
1-(3-chloro-4-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677727
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-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea
CID 19677121
1-(2,5-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342464
1-(3-acetylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 17300732
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea
CID 19677153
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342397
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea
CID 19343005
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19342550

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19677134) is 1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is Cc1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The InChIKey is ZZMPUKSUXWPZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4S/c1-12-4-9-17(10-18(12)21)23-20(27)24-19-13(2)25-26(14(19)3)11-15-5-7-16(22)8-6-15/h4-10H,11H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 402.93 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19677134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).