3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide

C15H17FN4O2S — CID 127027717

IUPAC3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide
SMILESO=C(CS)NCCCNC(=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C15H17FN4O2S/c16-11-4-2-10(3-5-11)12-8-13(20-19-12)15(22)18-7-1-6-17-14(21)9-23/h2-5,8,23H,1,6-7,9H2,(H,17,21)(H,18,22)(H,19,20)
InChIKeyGCBLGUDWMHXFIP-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.38
Rot. Bonds7

About 3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide (PubChem CID 127027717) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide
PubChem CID127027717
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC Name3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide
SMILESO=C(CS)NCCCNC(=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C15H17FN4O2S/c16-11-4-2-10(3-5-11)12-8-13(20-19-12)15(22)18-7-1-6-17-14(21)9-23/h2-5,8,23H,1,6-7,9H2,(H,17,21)(H,18,22)(H,19,20)
InChIKeyGCBLGUDWMHXFIP-UHFFFAOYSA-N
XLogP1.38
TPSA86.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide (CID 127027717) is 3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide is O=C(CS)NCCCNC(=O)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide?
The InChIKey is GCBLGUDWMHXFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c16-11-4-2-10(3-5-11)12-8-13(20-19-12)15(22)18-7-1-6-17-14(21)9-23/h2-5,8,23H,1,6-7,9H2,(H,17,21)(H,18,22)(H,19,20).
What are the key properties of 3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide has a molecular weight of 336.39 g/mol, XLogP of 1.38, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127027717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).