N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide

C13H12ClF3N6O3 — CID 47046001

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3N6O3/c14-9-5-8(13(15,16)17)6-20-12(9)19-3-2-18-11(24)7-22-4-1-10(21-22)23(25)26/h1,4-6H,2-3,7H2,(H,18,24)(H,19,20)
InChIKeyPKYJCDNLEAMMNP-UHFFFAOYSA-N
MW392.73 g/mol
LogP2.09
Rot. Bonds7

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 47046001) has the molecular formula C13H12ClF3N6O3 and a molecular weight of 392.73 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID47046001
Molecular FormulaC13H12ClF3N6O3
Molecular Weight392.73 g/mol
Exact Mass392.06
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3N6O3/c14-9-5-8(13(15,16)17)6-20-12(9)19-3-2-18-11(24)7-22-4-1-10(21-22)23(25)26/h1,4-6H,2-3,7H2,(H,18,24)(H,19,20)
InChIKeyPKYJCDNLEAMMNP-UHFFFAOYSA-N
XLogP2.09
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.73
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-aminooxy-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide;hydrochloride
CID 18526045
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 32642852
2-chloro-N-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]benzamide
CID 27888885
ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 27888922
N-(2-aminoethyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 119383283
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 55723423
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-phenylimidazole-4-carboxamide
CID 27888825
N-[2-(4-nitroanilino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 9308901
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(trifluoromethyl)benzamide
CID 27888731
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide
CID 32642523
5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
CID 62033038
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26373641

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide (CID 47046001) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide is O=C(Cn1ccc([N+](=O)[O-])n1)NCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is PKYJCDNLEAMMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N6O3/c14-9-5-8(13(15,16)17)6-20-12(9)19-3-2-18-11(24)7-22-4-1-10(21-22)23(25)26/h1,4-6H,2-3,7H2,(H,18,24)(H,19,20).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 392.73 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 47046001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).