3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide

C21H23FN6O3 — CID 90491814

IUPAC3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide
SMILESCc1nc(OCCNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc(N2CCOCC2)n1
InChIInChI=1S/C21H23FN6O3/c1-14-24-19(28-7-10-30-11-8-28)13-20(25-14)31-9-6-23-21(29)18-12-17(26-27-18)15-2-4-16(22)5-3-15/h2-5,12-13H,6-11H2,1H3,(H,23,29)(H,26,27)
InChIKeyOMKAZUFFQJQIJD-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.96
Rot. Bonds7

About 3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide (PubChem CID 90491814) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide
PubChem CID90491814
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide
SMILESCc1nc(OCCNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc(N2CCOCC2)n1
InChIInChI=1S/C21H23FN6O3/c1-14-24-19(28-7-10-30-11-8-28)13-20(25-14)31-9-6-23-21(29)18-12-17(26-27-18)15-2-4-16(22)5-3-15/h2-5,12-13H,6-11H2,1H3,(H,23,29)(H,26,27)
InChIKeyOMKAZUFFQJQIJD-UHFFFAOYSA-N
XLogP1.96
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide (CID 90491814) is 3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide is Cc1nc(OCCNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc(N2CCOCC2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is OMKAZUFFQJQIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-14-24-19(28-7-10-30-11-8-28)13-20(25-14)31-9-6-23-21(29)18-12-17(26-27-18)15-2-4-16(22)5-3-15/h2-5,12-13H,6-11H2,1H3,(H,23,29)(H,26,27).
What are the key properties of 3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90491814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).