4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one

C19H23FN6O4 — CID 164964780

IUPAC4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3cn[nH]c3C)cc2F)c1=O
InChIInChI=1S/C19H23FN6O4/c1-5-25-16(9-27)24-26(19(25)29)17-14(20)7-13(18(22-17)30-10(2)3)15(28)6-12-8-21-23-11(12)4/h7-8,10,27H,5-6,9H2,1-4H3,(H,21,23)
InChIKeyCIDSEAYEGVMORR-UHFFFAOYSA-N
MW418.43 g/mol
LogP1.32
Rot. Bonds8

About 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one

4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 164964780) has the molecular formula C19H23FN6O4 and a molecular weight of 418.43 g/mol. Its IUPAC name is 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID164964780
Molecular FormulaC19H23FN6O4
Molecular Weight418.43 g/mol
Exact Mass418.18
IUPAC Name4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3cn[nH]c3C)cc2F)c1=O
InChIInChI=1S/C19H23FN6O4/c1-5-25-16(9-27)24-26(19(25)29)17-14(20)7-13(18(22-17)30-10(2)3)15(28)6-12-8-21-23-11(12)4/h7-8,10,27H,5-6,9H2,1-4H3,(H,21,23)
InChIKeyCIDSEAYEGVMORR-UHFFFAOYSA-N
XLogP1.32
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 164964780) is 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3cn[nH]c3C)cc2F)c1=O.
What is the InChIKey of 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is CIDSEAYEGVMORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O4/c1-5-25-16(9-27)24-26(19(25)29)17-14(20)7-13(18(22-17)30-10(2)3)15(28)6-12-8-21-23-11(12)4/h7-8,10,27H,5-6,9H2,1-4H3,(H,21,23).
What are the key properties of 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 418.43 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 164964780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).