(1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

C17H21N7O2 — CID 9284992

IUPAC(1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCc1nn(CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N7O2/c1-12-17(24(25)26)14(3)23(20-12)11-21(4)13(2)15-5-7-16(8-6-15)22-10-18-9-19-22/h5-10,13H,11H2,1-4H3/t13-/m1/s1
InChIKeyIEZDZPQJRXRCDK-CYBMUJFWSA-N
MW355.40 g/mol
LogP2.64
Rot. Bonds6

About (1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

(1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (PubChem CID 9284992) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is (1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
PubChem CID9284992
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name(1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCc1nn(CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N7O2/c1-12-17(24(25)26)14(3)23(20-12)11-21(4)13(2)15-5-7-16(8-6-15)22-10-18-9-19-22/h5-10,13H,11H2,1-4H3/t13-/m1/s1
InChIKeyIEZDZPQJRXRCDK-CYBMUJFWSA-N
XLogP2.64
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 87008647
1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9285124
1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione
CID 9284918
1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione
CID 9284976
N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-en-1-amine
CID 86907029
5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione
CID 9285090
N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 71912735
N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 33183818
1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 56812053
N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1-(1,3-diphenylpyrazol-4-yl)-N-methylmethanamine
CID 9331790
(E)-N-methyl-3-(4-nitrophenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 51201649
N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 55625873

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (CID 9284992) is (1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is Cc1nn(CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of (1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The InChIKey is IEZDZPQJRXRCDK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-12-17(24(25)26)14(3)23(20-12)11-21(4)13(2)15-5-7-16(8-6-15)22-10-18-9-19-22/h5-10,13H,11H2,1-4H3/t13-/m1/s1.
What are the key properties of (1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
(1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine has a molecular weight of 355.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 9284992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).