1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea

C12H13FN4OS — CID 88812381

IUPAC1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1N(S)C(N)=O
InChIInChI=1S/C12H13FN4OS/c1-7-11(17(19)12(14)18)8(2)16(15-7)10-5-3-9(13)4-6-10/h3-6,19H,1-2H3,(H2,14,18)
InChIKeyHKSZMJBVWXXELP-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.36
Rot. Bonds2

About 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea

1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea (PubChem CID 88812381) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea
PubChem CID88812381
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1N(S)C(N)=O
InChIInChI=1S/C12H13FN4OS/c1-7-11(17(19)12(14)18)8(2)16(15-7)10-5-3-9(13)4-6-10/h3-6,19H,1-2H3,(H2,14,18)
InChIKeyHKSZMJBVWXXELP-UHFFFAOYSA-N
XLogP2.36
TPSA64.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid
CID 87530789
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402164
cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 27540953
N-[2-(ethylamino)-2-oxoethyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 86997975
1-(4-fluorophenyl)-3,5-dimethyl-N-pyridin-4-ylpyrazole-4-carboxamide
CID 25336520
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide
CID 110886170
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-fluorophenyl)acetamide
CID 38199854
1-[4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethanamine
CID 155529535
1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 166817552
N-(4-aminocyclohexyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119477007
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119443137

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea?
The IUPAC name of 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea (CID 88812381) is 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea?
The canonical SMILES for 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea is Cc1nn(-c2ccc(F)cc2)c(C)c1N(S)C(N)=O.
What is the InChIKey of 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea?
The InChIKey is HKSZMJBVWXXELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-7-11(17(19)12(14)18)8(2)16(15-7)10-5-3-9(13)4-6-10/h3-6,19H,1-2H3,(H2,14,18).
What are the key properties of 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea?
1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea has a molecular weight of 280.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-sulfanylurea is sourced from PubChem (CID 88812381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).