1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea

C24H22F4N6S — CID 19395370

IUPAC1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCc1ccc(Cn2nc(C)c(NC(=S)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)c2C)cc1
InChIInChI=1S/C24H22F4N6S/c1-13-4-6-16(7-5-13)11-34-15(3)23(14(2)31-34)30-24(35)29-20-8-9-33(32-20)12-17-21(27)18(25)10-19(26)22(17)28/h4-10H,11-12H2,1-3H3,(H2,29,30,32,35)
InChIKeyJJBCZOMNOOEPQP-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.47
Rot. Bonds6

About 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea

1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19395370) has the molecular formula C24H22F4N6S and a molecular weight of 502.54 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19395370
Molecular FormulaC24H22F4N6S
Molecular Weight502.54 g/mol
Exact Mass502.16
IUPAC Name1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCc1ccc(Cn2nc(C)c(NC(=S)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)c2C)cc1
InChIInChI=1S/C24H22F4N6S/c1-13-4-6-16(7-5-13)11-34-15(3)23(14(2)31-34)30-24(35)29-20-8-9-33(32-20)12-17-21(27)18(25)10-19(26)22(17)28/h4-10H,11-12H2,1-3H3,(H2,29,30,32,35)
InChIKeyJJBCZOMNOOEPQP-UHFFFAOYSA-N
XLogP5.47
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19401194
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19447753
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19447739
1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19676977
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342962
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19344278
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395186
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395237
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401309
2-chloro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19286661
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342545

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19395370) is 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea is Cc1ccc(Cn2nc(C)c(NC(=S)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)c2C)cc1.
What is the InChIKey of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is JJBCZOMNOOEPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6S/c1-13-4-6-16(7-5-13)11-34-15(3)23(14(2)31-34)30-24(35)29-20-8-9-33(32-20)12-17-21(27)18(25)10-19(26)22(17)28/h4-10H,11-12H2,1-3H3,(H2,29,30,32,35).
What are the key properties of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 502.54 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19395370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).