1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea

C21H19FN6S — CID 19342547

IUPAC1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESFc1ccc(Cn2cc(NC(=S)Nc3cnn(Cc4ccccc4)c3)cn2)cc1
InChIInChI=1S/C21H19FN6S/c22-18-8-6-17(7-9-18)13-28-15-20(11-24-28)26-21(29)25-19-10-23-27(14-19)12-16-4-2-1-3-5-16/h1-11,14-15H,12-13H2,(H2,25,26,29)
InChIKeySTBPQDYUGCPZLD-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.12
Rot. Bonds6

About 1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea

1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19342547) has the molecular formula C21H19FN6S and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19342547
Molecular FormulaC21H19FN6S
Molecular Weight406.49 g/mol
Exact Mass406.14
IUPAC Name1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESFc1ccc(Cn2cc(NC(=S)Nc3cnn(Cc4ccccc4)c3)cn2)cc1
InChIInChI=1S/C21H19FN6S/c22-18-8-6-17(7-9-18)13-28-15-20(11-24-28)26-21(29)25-19-10-23-27(14-19)12-16-4-2-1-3-5-16/h1-11,14-15H,12-13H2,(H2,25,26,29)
InChIKeySTBPQDYUGCPZLD-UHFFFAOYSA-N
XLogP4.12
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.12
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-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677176
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445671
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 19676762
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-propan-2-ylthiourea
CID 19342544
1-(1-benzylpyrazol-4-yl)-3-(2-phenylethyl)thiourea
CID 19343087
1-cyclopropyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677201
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469
1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445863
1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342344
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19574660
1-benzyl-N-[(4-fluorophenyl)methyl]pyrazol-4-amine
CID 60930766

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19342547) is 1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea is Fc1ccc(Cn2cc(NC(=S)Nc3cnn(Cc4ccccc4)c3)cn2)cc1.
What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is STBPQDYUGCPZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6S/c22-18-8-6-17(7-9-18)13-28-15-20(11-24-28)26-21(29)25-19-10-23-27(14-19)12-16-4-2-1-3-5-16/h1-11,14-15H,12-13H2,(H2,25,26,29).
What are the key properties of 1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 406.49 g/mol, XLogP of 4.12, 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-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19342547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).