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

C26H23N5O2 — CID 45482661

IUPACN-[3-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide
SMILESCOc1cc(C)cc(-c2c(-c3ccnc(-c4cccc(NC(C)=O)c4)c3)cnn2CC#N)c1
InChIInChI=1S/C26H23N5O2/c1-17-11-21(14-23(12-17)33-3)26-24(16-29-31(26)10-8-27)19-7-9-28-25(15-19)20-5-4-6-22(13-20)30-18(2)32/h4-7,9,11-16H,10H2,1-3H3,(H,30,32)
InChIKeyPJGJFWGLUZXQFO-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.08
Rot. Bonds6

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

N-[3-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide (PubChem CID 45482661) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[3-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide
PubChem CID45482661
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC NameN-[3-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide
SMILESCOc1cc(C)cc(-c2c(-c3ccnc(-c4cccc(NC(C)=O)c4)c3)cnn2CC#N)c1
InChIInChI=1S/C26H23N5O2/c1-17-11-21(14-23(12-17)33-3)26-24(16-29-31(26)10-8-27)19-7-9-28-25(15-19)20-5-4-6-22(13-20)30-18(2)32/h4-7,9,11-16H,10H2,1-3H3,(H,30,32)
InChIKeyPJGJFWGLUZXQFO-UHFFFAOYSA-N
XLogP5.08
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide (CID 45482661) is N-[3-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide is COc1cc(C)cc(-c2c(-c3ccnc(-c4cccc(NC(C)=O)c4)c3)cnn2CC#N)c1.
What is the InChIKey of N-[3-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide?
The InChIKey is PJGJFWGLUZXQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-17-11-21(14-23(12-17)33-3)26-24(16-29-31(26)10-8-27)19-7-9-28-25(15-19)20-5-4-6-22(13-20)30-18(2)32/h4-7,9,11-16H,10H2,1-3H3,(H,30,32).
What are the key properties of N-[3-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide?
N-[3-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide has a molecular weight of 437.50 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide is sourced from PubChem (CID 45482661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).