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

C21H20FN5O — CID 118560191

IUPACN-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(C#N)c(F)c3)n2)cc1
InChIInChI=1S/C21H20FN5O/c1-26(2)18-7-4-15(5-8-18)12-21(28)24-20-9-10-27(25-20)14-16-3-6-17(13-23)19(22)11-16/h3-11H,12,14H2,1-2H3,(H,24,25,28)
InChIKeyCIDJQFWRYYESJZ-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.19
Rot. Bonds6

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

N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (PubChem CID 118560191) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
PubChem CID118560191
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC NameN-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(C#N)c(F)c3)n2)cc1
InChIInChI=1S/C21H20FN5O/c1-26(2)18-7-4-15(5-8-18)12-21(28)24-20-9-10-27(25-20)14-16-3-6-17(13-23)19(22)11-16/h3-11H,12,14H2,1-2H3,(H,24,25,28)
InChIKeyCIDJQFWRYYESJZ-UHFFFAOYSA-N
XLogP3.19
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (CID 118560191) is N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(C#N)c(F)c3)n2)cc1.
What is the InChIKey of N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is CIDJQFWRYYESJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-26(2)18-7-4-15(5-8-18)12-21(28)24-20-9-10-27(25-20)14-16-3-6-17(13-23)19(22)11-16/h3-11H,12,14H2,1-2H3,(H,24,25,28).
What are the key properties of N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 377.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 118560191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).