1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine

C14H16FN3O2S2 — CID 143972825

IUPAC1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine
SMILESCC/C=C\n1nc(SC)c(S(=O)(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C14H16FN3O2S2/c1-3-4-9-18-13(16)12(14(17-18)21-2)22(19,20)11-7-5-10(15)6-8-11/h4-9H,3,16H2,1-2H3/b9-4-
InChIKeyFGNKXJNINNFVRK-WTKPLQERSA-N
MW341.43 g/mol
LogP3.04
Rot. Bonds5

About 1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine

1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine (PubChem CID 143972825) has the molecular formula C14H16FN3O2S2 and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine.

Molecular Properties

Compound Name1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine
PubChem CID143972825
Molecular FormulaC14H16FN3O2S2
Molecular Weight341.43 g/mol
Exact Mass341.07
IUPAC Name1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine
SMILESCC/C=C\n1nc(SC)c(S(=O)(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C14H16FN3O2S2/c1-3-4-9-18-13(16)12(14(17-18)21-2)22(19,20)11-7-5-10(15)6-8-11/h4-9H,3,16H2,1-2H3/b9-4-
InChIKeyFGNKXJNINNFVRK-WTKPLQERSA-N
XLogP3.04
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine?
The IUPAC name of 1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine (CID 143972825) is 1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine.
What is the SMILES notation for 1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine?
The canonical SMILES for 1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine is CC/C=C\n1nc(SC)c(S(=O)(=O)c2ccc(F)cc2)c1N.
What is the InChIKey of 1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine?
The InChIKey is FGNKXJNINNFVRK-WTKPLQERSA-N. The full InChI is InChI=1S/C14H16FN3O2S2/c1-3-4-9-18-13(16)12(14(17-18)21-2)22(19,20)11-7-5-10(15)6-8-11/h4-9H,3,16H2,1-2H3/b9-4-.
What are the key properties of 1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine?
1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine has a molecular weight of 341.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-but-1-enyl]-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-5-amine is sourced from PubChem (CID 143972825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).