(E)-3-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide

C19H17FN4O — CID 119102901

IUPAC(E)-3-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide
SMILESCn1nc(-c2cccnc2)cc1CNC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C19H17FN4O/c1-24-16(11-18(23-24)15-6-4-10-21-12-15)13-22-19(25)9-8-14-5-2-3-7-17(14)20/h2-12H,13H2,1H3,(H,22,25)/b9-8+
InChIKeyRMSRTGUCNRCQFE-CMDGGOBGSA-N
MW336.37 g/mol
LogP2.95
Rot. Bonds5

About (E)-3-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide

(E)-3-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide (PubChem CID 119102901) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide
PubChem CID119102901
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name(E)-3-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide
SMILESCn1nc(-c2cccnc2)cc1CNC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C19H17FN4O/c1-24-16(11-18(23-24)15-6-4-10-21-12-15)13-22-19(25)9-8-14-5-2-3-7-17(14)20/h2-12H,13H2,1H3,(H,22,25)/b9-8+
InChIKeyRMSRTGUCNRCQFE-CMDGGOBGSA-N
XLogP2.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.95
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-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide (CID 119102901) is (E)-3-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide is Cn1nc(-c2cccnc2)cc1CNC(=O)/C=C/c1ccccc1F.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide?
The InChIKey is RMSRTGUCNRCQFE-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17FN4O/c1-24-16(11-18(23-24)15-6-4-10-21-12-15)13-22-19(25)9-8-14-5-2-3-7-17(14)20/h2-12H,13H2,1H3,(H,22,25)/b9-8+.
What are the key properties of (E)-3-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide has a molecular weight of 336.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]prop-2-enamide is sourced from PubChem (CID 119102901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).