2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one

C19H18FN5O2 — CID 126491269

IUPAC2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one
SMILESC=C/C=C(Cn1nc(-c2ncc(C)c(=O)[nH]2)cc1-c1ncco1)\C(F)=C/C
InChIInChI=1S/C19H18FN5O2/c1-4-6-13(14(20)5-2)11-25-16(19-21-7-8-27-19)9-15(24-25)17-22-10-12(3)18(26)23-17/h4-10H,1,11H2,2-3H3,(H,22,23,26)/b13-6-,14-5+
InChIKeyJRKZHTBAPHPPQP-WIPMWYOCSA-N
MW367.38 g/mol
LogP3.58
Rot. Bonds6

About 2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one

2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 126491269) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one
PubChem CID126491269
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Name2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one
SMILESC=C/C=C(Cn1nc(-c2ncc(C)c(=O)[nH]2)cc1-c1ncco1)\C(F)=C/C
InChIInChI=1S/C19H18FN5O2/c1-4-6-13(14(20)5-2)11-25-16(19-21-7-8-27-19)9-15(24-25)17-22-10-12(3)18(26)23-17/h4-10H,1,11H2,2-3H3,(H,22,23,26)/b13-6-,14-5+
InChIKeyJRKZHTBAPHPPQP-WIPMWYOCSA-N
XLogP3.58
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one (CID 126491269) is 2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one is C=C/C=C(Cn1nc(-c2ncc(C)c(=O)[nH]2)cc1-c1ncco1)\C(F)=C/C.
What is the InChIKey of 2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is JRKZHTBAPHPPQP-WIPMWYOCSA-N. The full InChI is InChI=1S/C19H18FN5O2/c1-4-6-13(14(20)5-2)11-25-16(19-21-7-8-27-19)9-15(24-25)17-22-10-12(3)18(26)23-17/h4-10H,1,11H2,2-3H3,(H,22,23,26)/b13-6-,14-5+.
What are the key properties of 2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one?
2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 367.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 126491269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).