2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide

C25H21ClN6O2 — CID 126492092

IUPAC2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
SMILESCn1cc(-c2cc3c(-c4ccc(NC(=O)C(C)(O)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1
InChIInChI=1S/C25H21ClN6O2/c1-25(34,19-5-7-20(26)8-6-19)24(33)30-21-9-3-16(4-10-21)23-22-11-17(14-32(22)29-15-27-23)18-12-28-31(2)13-18/h3-15,34H,1-2H3,(H,30,33)
InChIKeyPGKYIRGXNYEFJC-UHFFFAOYSA-N
MW472.94 g/mol
LogP4.30
Rot. Bonds5

About 2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide

2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide (PubChem CID 126492092) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
PubChem CID126492092
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide
SMILESCn1cc(-c2cc3c(-c4ccc(NC(=O)C(C)(O)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1
InChIInChI=1S/C25H21ClN6O2/c1-25(34,19-5-7-20(26)8-6-19)24(33)30-21-9-3-16(4-10-21)23-22-11-17(14-32(22)29-15-27-23)18-12-28-31(2)13-18/h3-15,34H,1-2H3,(H,30,33)
InChIKeyPGKYIRGXNYEFJC-UHFFFAOYSA-N
XLogP4.30
TPSA97.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
The IUPAC name of 2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide (CID 126492092) is 2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
The canonical SMILES for 2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide is Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(C)(O)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.
What is the InChIKey of 2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
The InChIKey is PGKYIRGXNYEFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-25(34,19-5-7-20(26)8-6-19)24(33)30-21-9-3-16(4-10-21)23-22-11-17(14-32(22)29-15-27-23)18-12-28-31(2)13-18/h3-15,34H,1-2H3,(H,30,33).
What are the key properties of 2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide?
2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide has a molecular weight of 472.94 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide is sourced from PubChem (CID 126492092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).