N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide

C25H21N5O2 — CID 45482669

IUPACN-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1cc(-c2cn(CC#N)nc2-c2cc(C)cc(O)c2)ccn1
InChIInChI=1S/C25H21N5O2/c1-16-11-19(13-20(32)12-16)25-22(15-30(29-25)10-8-26)18-7-9-27-24(14-18)21-5-3-4-6-23(21)28-17(2)31/h3-7,9,11-15,32H,10H2,1-2H3,(H,28,31)
InChIKeyWGPZZXKSEVTIAO-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.78
Rot. Bonds5

About N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide

N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide (PubChem CID 45482669) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide
PubChem CID45482669
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC NameN-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1cc(-c2cn(CC#N)nc2-c2cc(C)cc(O)c2)ccn1
InChIInChI=1S/C25H21N5O2/c1-16-11-19(13-20(32)12-16)25-22(15-30(29-25)10-8-26)18-7-9-27-24(14-18)21-5-3-4-6-23(21)28-17(2)31/h3-7,9,11-15,32H,10H2,1-2H3,(H,28,31)
InChIKeyWGPZZXKSEVTIAO-UHFFFAOYSA-N
XLogP4.78
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide?
The IUPAC name of N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide (CID 45482669) is N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide?
The canonical SMILES for N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide is CC(=O)Nc1ccccc1-c1cc(-c2cn(CC#N)nc2-c2cc(C)cc(O)c2)ccn1.
What is the InChIKey of N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide?
The InChIKey is WGPZZXKSEVTIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-16-11-19(13-20(32)12-16)25-22(15-30(29-25)10-8-26)18-7-9-27-24(14-18)21-5-3-4-6-23(21)28-17(2)31/h3-7,9,11-15,32H,10H2,1-2H3,(H,28,31).
What are the key properties of N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide?
N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide has a molecular weight of 423.48 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide is sourced from PubChem (CID 45482669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).