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

C23H23FN6S — CID 19343545

IUPAC1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=S)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C23H23FN6S/c1-16-22(17(2)30(28-16)14-19-9-6-10-20(24)11-19)27-23(31)26-21-12-25-29(15-21)13-18-7-4-3-5-8-18/h3-12,15H,13-14H2,1-2H3,(H2,26,27,31)
InChIKeyLOVRPIOOXARIGL-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.74
Rot. Bonds6

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

1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19343545) has the molecular formula C23H23FN6S and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
PubChem CID19343545
Molecular FormulaC23H23FN6S
Molecular Weight434.54 g/mol
Exact Mass434.17
IUPAC Name1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=S)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C23H23FN6S/c1-16-22(17(2)30(28-16)14-19-9-6-10-20(24)11-19)27-23(31)26-21-12-25-29(15-21)13-18-7-4-3-5-8-18/h3-12,15H,13-14H2,1-2H3,(H2,26,27,31)
InChIKeyLOVRPIOOXARIGL-UHFFFAOYSA-N
XLogP4.74
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.74
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-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344128
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-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19344628
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
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-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342659
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342635
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445972
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343935
1-ethyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343516
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343521

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19343545) is 1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=S)Nc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The InChIKey is LOVRPIOOXARIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6S/c1-16-22(17(2)30(28-16)14-19-9-6-10-20(24)11-19)27-23(31)26-21-12-25-29(15-21)13-18-7-4-3-5-8-18/h3-12,15H,13-14H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 434.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19343545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).