1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea

C21H23FN8S — CID 19401581

IUPAC1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCn1ncc(Cn2cc(NC(=S)Nc3ccn(Cc4cccc(F)c4)n3)cn2)c1C
InChIInChI=1S/C21H23FN8S/c1-3-30-15(2)17(10-24-30)13-29-14-19(11-23-29)25-21(31)26-20-7-8-28(27-20)12-16-5-4-6-18(22)9-16/h4-11,14H,3,12-13H2,1-2H3,(H2,25,26,27,31)
InChIKeyPOPCQGJYMDXSEW-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.65
Rot. Bonds7

About 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea

1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19401581) has the molecular formula C21H23FN8S and a molecular weight of 438.54 g/mol. Its IUPAC name is 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19401581
Molecular FormulaC21H23FN8S
Molecular Weight438.54 g/mol
Exact Mass438.18
IUPAC Name1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCn1ncc(Cn2cc(NC(=S)Nc3ccn(Cc4cccc(F)c4)n3)cn2)c1C
InChIInChI=1S/C21H23FN8S/c1-3-30-15(2)17(10-24-30)13-29-14-19(11-23-29)25-21(31)26-20-7-8-28(27-20)12-16-5-4-6-18(22)9-16/h4-11,14H,3,12-13H2,1-2H3,(H2,25,26,27,31)
InChIKeyPOPCQGJYMDXSEW-UHFFFAOYSA-N
XLogP3.65
TPSA77.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401389
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401322
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19344054
1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445910
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401572
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343545
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344128
1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 51391449
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19344215
1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343539

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19401581) is 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea is CCn1ncc(Cn2cc(NC(=S)Nc3ccn(Cc4cccc(F)c4)n3)cn2)c1C.
What is the InChIKey of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is POPCQGJYMDXSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8S/c1-3-30-15(2)17(10-24-30)13-29-14-19(11-23-29)25-21(31)26-20-7-8-28(27-20)12-16-5-4-6-18(22)9-16/h4-11,14H,3,12-13H2,1-2H3,(H2,25,26,27,31).
What are the key properties of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 438.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19401581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).