2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one

C20H21ClF4N6O4 — CID 164979553

IUPAC2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3c(Cl)n[nH]c3C)cc2F)c1=O
InChIInChI=1S/C20H21ClF4N6O4/c1-4-5-30-15(8-32)29-31(19(30)34)17-13(22)6-12(18(26-17)35-10(3)20(23,24)25)14(33)7-11-9(2)27-28-16(11)21/h6,10,32H,4-5,7-8H2,1-3H3,(H,27,28)/t10-/m0/s1
InChIKeyFGYYDEYAOGKRQO-JTQLQIEISA-N
MW520.87 g/mol
LogP2.91
Rot. Bonds9

About 2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one

2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one (PubChem CID 164979553) has the molecular formula C20H21ClF4N6O4 and a molecular weight of 520.87 g/mol. Its IUPAC name is 2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one
PubChem CID164979553
Molecular FormulaC20H21ClF4N6O4
Molecular Weight520.87 g/mol
Exact Mass520.12
IUPAC Name2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3c(Cl)n[nH]c3C)cc2F)c1=O
InChIInChI=1S/C20H21ClF4N6O4/c1-4-5-30-15(8-32)29-31(19(30)34)17-13(22)6-12(18(26-17)35-10(3)20(23,24)25)14(33)7-11-9(2)27-28-16(11)21/h6,10,32H,4-5,7-8H2,1-3H3,(H,27,28)/t10-/m0/s1
InChIKeyFGYYDEYAOGKRQO-JTQLQIEISA-N
XLogP2.91
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.87
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-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-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one (CID 164979553) is 2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-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-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-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-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one is CCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)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-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one?
The InChIKey is FGYYDEYAOGKRQO-JTQLQIEISA-N. The full InChI is InChI=1S/C20H21ClF4N6O4/c1-4-5-30-15(8-32)29-31(19(30)34)17-13(22)6-12(18(26-17)35-10(3)20(23,24)25)14(33)7-11-9(2)27-28-16(11)21/h6,10,32H,4-5,7-8H2,1-3H3,(H,27,28)/t10-/m0/s1.
What are the key properties of 2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one?
2-[5-[2-(3-chloro-5-methyl-1H-pyrazol-4-yl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one has a molecular weight of 520.87 g/mol, XLogP of 2.91, 9 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-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 164979553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).