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

C17H19FN6S — CID 19401572

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCn1cc(CNC(=S)Nc2ccn(Cc3cccc(F)c3)n2)cn1
InChIInChI=1S/C17H19FN6S/c1-2-23-12-14(10-20-23)9-19-17(25)21-16-6-7-24(22-16)11-13-4-3-5-15(18)8-13/h3-8,10,12H,2,9,11H2,1H3,(H2,19,21,22,25)
InChIKeyBOYZCWXEPNRLLZ-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.77
Rot. Bonds6

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

1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19401572) has the molecular formula C17H19FN6S and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19401572
Molecular FormulaC17H19FN6S
Molecular Weight358.45 g/mol
Exact Mass358.14
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCCn1cc(CNC(=S)Nc2ccn(Cc3cccc(F)c3)n2)cn1
InChIInChI=1S/C17H19FN6S/c1-2-23-12-14(10-20-23)9-19-17(25)21-16-6-7-24(22-16)11-13-4-3-5-15(18)8-13/h3-8,10,12H,2,9,11H2,1H3,(H2,19,21,22,25)
InChIKeyBOYZCWXEPNRLLZ-UHFFFAOYSA-N
XLogP2.77
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.77
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-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19401246
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19394989
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401581
1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 17282048
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19404982
1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19401381
4-chloro-1-ethyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19263447
1-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 62730113
3-(4-chloropyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19539633
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343854
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445864
1-ethyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19262297

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19401572) is 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea is CCn1cc(CNC(=S)Nc2ccn(Cc3cccc(F)c3)n2)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is BOYZCWXEPNRLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6S/c1-2-23-12-14(10-20-23)9-19-17(25)21-16-6-7-24(22-16)11-13-4-3-5-15(18)8-13/h3-8,10,12H,2,9,11H2,1H3,(H2,19,21,22,25).
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 358.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19401572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).