N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide

C16H16F3N5O — CID 8840556

IUPACN-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1c(N)n[nH]c1CCCNC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)11-4-1-3-10(7-11)8-14(25)22-6-2-5-13-12(9-20)15(21)24-23-13/h1,3-4,7H,2,5-6,8H2,(H,22,25)(H3,21,23,24)
InChIKeyOVVXYVRJXLEQSB-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.17
Rot. Bonds6

About N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 8840556) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID8840556
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC NameN-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1c(N)n[nH]c1CCCNC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)11-4-1-3-10(7-11)8-14(25)22-6-2-5-13-12(9-20)15(21)24-23-13/h1,3-4,7H,2,5-6,8H2,(H,22,25)(H3,21,23,24)
InChIKeyOVVXYVRJXLEQSB-UHFFFAOYSA-N
XLogP2.17
TPSA107.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 8840556) is N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide is N#Cc1c(N)n[nH]c1CCCNC(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OVVXYVRJXLEQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c17-16(18,19)11-4-1-3-10(7-11)8-14(25)22-6-2-5-13-12(9-20)15(21)24-23-13/h1,3-4,7H,2,5-6,8H2,(H,22,25)(H3,21,23,24).
What are the key properties of N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 351.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 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-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 8840556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).