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

C19H22ClFN6O4 — CID 164970877

IUPAC2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3c(Cl)n[nH]c3C)cc2F)c1=O
InChIInChI=1S/C19H22ClFN6O4/c1-5-26-15(8-28)25-27(19(26)30)17-13(21)6-12(18(22-17)31-9(2)3)14(29)7-11-10(4)23-24-16(11)20/h6,9,28H,5,7-8H2,1-4H3,(H,23,24)
InChIKeyDCIQVKSDDGCIPJ-UHFFFAOYSA-N
MW452.87 g/mol
LogP1.98
Rot. Bonds8

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

2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 164970877) has the molecular formula C19H22ClFN6O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is 2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID164970877
Molecular FormulaC19H22ClFN6O4
Molecular Weight452.87 g/mol
Exact Mass452.14
IUPAC Name2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3c(Cl)n[nH]c3C)cc2F)c1=O
InChIInChI=1S/C19H22ClFN6O4/c1-5-26-15(8-28)25-27(19(26)30)17-13(21)6-12(18(22-17)31-9(2)3)14(29)7-11-10(4)23-24-16(11)20/h6,9,28H,5,7-8H2,1-4H3,(H,23,24)
InChIKeyDCIQVKSDDGCIPJ-UHFFFAOYSA-N
XLogP1.98
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 164970877) is 2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3c(Cl)n[nH]c3C)cc2F)c1=O.
What is the InChIKey of 2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is DCIQVKSDDGCIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN6O4/c1-5-26-15(8-28)25-27(19(26)30)17-13(21)6-12(18(22-17)31-9(2)3)14(29)7-11-10(4)23-24-16(11)20/h6,9,28H,5,7-8H2,1-4H3,(H,23,24).
What are the key properties of 2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 452.87 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 164970877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).