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

C23H22F2N6S — CID 19344128

IUPAC1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)Nc1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C23H22F2N6S/c1-15-22(16(2)31(29-15)13-17-6-8-19(24)9-7-17)28-23(32)27-21-11-26-30(14-21)12-18-4-3-5-20(25)10-18/h3-11,14H,12-13H2,1-2H3,(H2,27,28,32)
InChIKeyYCZBXDVFJSWXFX-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.88
Rot. Bonds6

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

1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19344128) has the molecular formula C23H22F2N6S and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19344128
Molecular FormulaC23H22F2N6S
Molecular Weight452.53 g/mol
Exact Mass452.16
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)Nc1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C23H22F2N6S/c1-15-22(16(2)31(29-15)13-17-6-8-19(24)9-7-17)28-23(32)27-21-11-26-30(14-21)12-18-4-3-5-20(25)10-18/h3-11,14H,12-13H2,1-2H3,(H2,27,28,32)
InChIKeyYCZBXDVFJSWXFX-UHFFFAOYSA-N
XLogP4.88
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343539
1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343545
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342545
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342397
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343935
1-(1-benzylpyrazol-4-yl)-3-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19344628
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677119
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677176
1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343516
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342635
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19344128) is 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)Nc1cnn(Cc2cccc(F)c2)c1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is YCZBXDVFJSWXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6S/c1-15-22(16(2)31(29-15)13-17-6-8-19(24)9-7-17)28-23(32)27-21-11-26-30(14-21)12-18-4-3-5-20(25)10-18/h3-11,14H,12-13H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 452.53 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19344128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).