N-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C9H12ClF3N4O — CID 19621096

IUPACN-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESNCCCNC(=O)Cn1cc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C9H12ClF3N4O/c10-6-4-17(16-8(6)9(11,12)13)5-7(18)15-3-1-2-14/h4H,1-3,5,14H2,(H,15,18)
InChIKeyZCRCEDQXIRFWDJ-UHFFFAOYSA-N
MW284.67 g/mol
LogP1.02
Rot. Bonds5

About N-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19621096) has the molecular formula C9H12ClF3N4O and a molecular weight of 284.67 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19621096
Molecular FormulaC9H12ClF3N4O
Molecular Weight284.67 g/mol
Exact Mass284.07
IUPAC NameN-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESNCCCNC(=O)Cn1cc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C9H12ClF3N4O/c10-6-4-17(16-8(6)9(11,12)13)5-7(18)15-3-1-2-14/h4H,1-3,5,14H2,(H,15,18)
InChIKeyZCRCEDQXIRFWDJ-UHFFFAOYSA-N
XLogP1.02
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 51.02
H-Bond Donors ≤ 52
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-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19621096) is N-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is NCCCNC(=O)Cn1cc(Cl)c(C(F)(F)F)n1.
What is the InChIKey of N-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is ZCRCEDQXIRFWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N4O/c10-6-4-17(16-8(6)9(11,12)13)5-7(18)15-3-1-2-14/h4H,1-3,5,14H2,(H,15,18).
What are the key properties of N-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 284.67 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19621096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).