(E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid

C20H18FN3O2 — CID 19900538

IUPAC(E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid
SMILESCC(C)c1nn(-c2ccccn2)c(-c2ccc(F)cc2)c1/C=C/C(=O)O
InChIInChI=1S/C20H18FN3O2/c1-13(2)19-16(10-11-18(25)26)20(14-6-8-15(21)9-7-14)24(23-19)17-5-3-4-12-22-17/h3-13H,1-2H3,(H,25,26)/b11-10+
InChIKeyBBYMPLJONHLKIX-ZHACJKMWSA-N
MW351.38 g/mol
LogP4.29
Rot. Bonds5

About (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 19900538) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid
PubChem CID19900538
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name(E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid
SMILESCC(C)c1nn(-c2ccccn2)c(-c2ccc(F)cc2)c1/C=C/C(=O)O
InChIInChI=1S/C20H18FN3O2/c1-13(2)19-16(10-11-18(25)26)20(14-6-8-15(21)9-7-14)24(23-19)17-5-3-4-12-22-17/h3-13H,1-2H3,(H,25,26)/b11-10+
InChIKeyBBYMPLJONHLKIX-ZHACJKMWSA-N
XLogP4.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid (CID 19900538) is (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid is CC(C)c1nn(-c2ccccn2)c(-c2ccc(F)cc2)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is BBYMPLJONHLKIX-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-13(2)19-16(10-11-18(25)26)20(14-6-8-15(21)9-7-14)24(23-19)17-5-3-4-12-22-17/h3-13H,1-2H3,(H,25,26)/b11-10+.
What are the key properties of (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 351.38 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 19900538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).