N-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide

C23H20FN5O — CID 118560452

IUPACN-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide
SMILESCC(C)(C#N)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)c(C#N)c3)n2)cc1
InChIInChI=1S/C23H20FN5O/c1-23(2,15-26)19-6-3-16(4-7-19)12-22(30)27-21-9-10-29(28-21)14-17-5-8-20(24)18(11-17)13-25/h3-11H,12,14H2,1-2H3,(H,27,28,30)
InChIKeyVJTUJGJFHGDHME-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.92
Rot. Bonds6

About N-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide

N-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide (PubChem CID 118560452) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is N-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide
PubChem CID118560452
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC NameN-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide
SMILESCC(C)(C#N)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)c(C#N)c3)n2)cc1
InChIInChI=1S/C23H20FN5O/c1-23(2,15-26)19-6-3-16(4-7-19)12-22(30)27-21-9-10-29(28-21)14-17-5-8-20(24)18(11-17)13-25/h3-11H,12,14H2,1-2H3,(H,27,28,30)
InChIKeyVJTUJGJFHGDHME-UHFFFAOYSA-N
XLogP3.92
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide?
The IUPAC name of N-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide (CID 118560452) is N-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide is CC(C)(C#N)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)c(C#N)c3)n2)cc1.
What is the InChIKey of N-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide?
The InChIKey is VJTUJGJFHGDHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c1-23(2,15-26)19-6-3-16(4-7-19)12-22(30)27-21-9-10-29(28-21)14-17-5-8-20(24)18(11-17)13-25/h3-11H,12,14H2,1-2H3,(H,27,28,30).
What are the key properties of N-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide?
N-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide has a molecular weight of 401.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide is sourced from PubChem (CID 118560452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).