N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide

C16H17F2N5O — CID 75443555

IUPACN-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide
SMILESCN(CCCc1[nH]nc(N)c1C#N)C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C16H17F2N5O/c1-23(6-2-3-14-12(9-19)16(20)22-21-14)15(24)7-10-4-5-11(17)8-13(10)18/h4-5,8H,2-3,6-7H2,1H3,(H3,20,21,22)
InChIKeyNITFYURMJCNGTL-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.78
Rot. Bonds6

About N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide

N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide (PubChem CID 75443555) has the molecular formula C16H17F2N5O and a molecular weight of 333.34 g/mol. Its IUPAC name is N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide
PubChem CID75443555
Molecular FormulaC16H17F2N5O
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC NameN-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide
SMILESCN(CCCc1[nH]nc(N)c1C#N)C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C16H17F2N5O/c1-23(6-2-3-14-12(9-19)16(20)22-21-14)15(24)7-10-4-5-11(17)8-13(10)18/h4-5,8H,2-3,6-7H2,1H3,(H3,20,21,22)
InChIKeyNITFYURMJCNGTL-UHFFFAOYSA-N
XLogP1.78
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide?
The IUPAC name of N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide (CID 75443555) is N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide?
The canonical SMILES for N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide is CN(CCCc1[nH]nc(N)c1C#N)C(=O)Cc1ccc(F)cc1F.
What is the InChIKey of N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide?
The InChIKey is NITFYURMJCNGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O/c1-23(6-2-3-14-12(9-19)16(20)22-21-14)15(24)7-10-4-5-11(17)8-13(10)18/h4-5,8H,2-3,6-7H2,1H3,(H3,20,21,22).
What are the key properties of N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide?
N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide has a molecular weight of 333.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(2,4-difluorophenyl)-N-methylacetamide is sourced from PubChem (CID 75443555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).