5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid

C15H16F3N3O3S — CID 58955896

IUPAC5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCn1nc(-c2ccc(C(=O)NCCCCC(=O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C15H16F3N3O3S/c1-21-12(15(16,17)18)8-9(20-21)10-5-6-11(25-10)14(24)19-7-3-2-4-13(22)23/h5-6,8H,2-4,7H2,1H3,(H,19,24)(H,22,23)
InChIKeyDHXNFYLNPJCBJY-UHFFFAOYSA-N
MW375.37 g/mol
LogP3.15
Rot. Bonds7

About 5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid

5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 58955896) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is 5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID58955896
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC Name5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCn1nc(-c2ccc(C(=O)NCCCCC(=O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C15H16F3N3O3S/c1-21-12(15(16,17)18)8-9(20-21)10-5-6-11(25-10)14(24)19-7-3-2-4-13(22)23/h5-6,8H,2-4,7H2,1H3,(H,19,24)(H,22,23)
InChIKeyDHXNFYLNPJCBJY-UHFFFAOYSA-N
XLogP3.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid (CID 58955896) is 5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid is Cn1nc(-c2ccc(C(=O)NCCCCC(=O)O)s2)cc1C(F)(F)F.
What is the InChIKey of 5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is DHXNFYLNPJCBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c1-21-12(15(16,17)18)8-9(20-21)10-5-6-11(25-10)14(24)19-7-3-2-4-13(22)23/h5-6,8H,2-4,7H2,1H3,(H,19,24)(H,22,23).
What are the key properties of 5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid?
5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 375.37 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 58955896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).