N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide

C15H16ClFN4O — CID 67499275

IUPACN-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide
SMILESCC=C(C)C(=O)N(CC)c1cn(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C15H16ClFN4O/c1-4-10(3)15(22)20(5-2)13-9-21(19-14(13)16)12-6-11(17)7-18-8-12/h4,6-9H,5H2,1-3H3
InChIKeyLBYFWUSHSPUYDR-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.38
Rot. Bonds4

About N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide

N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide (PubChem CID 67499275) has the molecular formula C15H16ClFN4O and a molecular weight of 322.77 g/mol. Its IUPAC name is N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide.

Molecular Properties

Compound NameN-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide
PubChem CID67499275
Molecular FormulaC15H16ClFN4O
Molecular Weight322.77 g/mol
Exact Mass322.10
IUPAC NameN-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide
SMILESCC=C(C)C(=O)N(CC)c1cn(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C15H16ClFN4O/c1-4-10(3)15(22)20(5-2)13-9-21(19-14(13)16)12-6-11(17)7-18-8-12/h4,6-9H,5H2,1-3H3
InChIKeyLBYFWUSHSPUYDR-UHFFFAOYSA-N
XLogP3.38
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.38
H-Bond Donors ≤ 50
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 N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide?
The IUPAC name of N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide (CID 67499275) is N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide.
What is the SMILES notation for N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide?
The canonical SMILES for N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide is CC=C(C)C(=O)N(CC)c1cn(-c2cncc(F)c2)nc1Cl.
What is the InChIKey of N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide?
The InChIKey is LBYFWUSHSPUYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O/c1-4-10(3)15(22)20(5-2)13-9-21(19-14(13)16)12-6-11(17)7-18-8-12/h4,6-9H,5H2,1-3H3.
What are the key properties of N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide?
N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide has a molecular weight of 322.77 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methylbut-2-enamide is sourced from PubChem (CID 67499275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).