(E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid

C16H17FN4O2 — CID 12019650

IUPAC(E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid
SMILESCc1nnnn1-c1ccc(/C(=C\C2CCCC2)C(=O)O)cc1F
InChIInChI=1S/C16H17FN4O2/c1-10-18-19-20-21(10)15-7-6-12(9-14(15)17)13(16(22)23)8-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,22,23)/b13-8+
InChIKeyYEKJYMYZUOSPPN-MDWZMJQESA-N
MW316.34 g/mol
LogP2.77
Rot. Bonds4

About (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid

(E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 12019650) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid
PubChem CID12019650
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name(E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid
SMILESCc1nnnn1-c1ccc(/C(=C\C2CCCC2)C(=O)O)cc1F
InChIInChI=1S/C16H17FN4O2/c1-10-18-19-20-21(10)15-7-6-12(9-14(15)17)13(16(22)23)8-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,22,23)/b13-8+
InChIKeyYEKJYMYZUOSPPN-MDWZMJQESA-N
XLogP2.77
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid (CID 12019650) is (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid is Cc1nnnn1-c1ccc(/C(=C\C2CCCC2)C(=O)O)cc1F.
What is the InChIKey of (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is YEKJYMYZUOSPPN-MDWZMJQESA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-10-18-19-20-21(10)15-7-6-12(9-14(15)17)13(16(22)23)8-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,22,23)/b13-8+.
What are the key properties of (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid?
(E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 316.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 12019650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).