1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine

C13H19N7O2 — CID 86788846

IUPAC1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine
SMILESCc1nn(C)c(NCCc2nnc3n2CCCC3)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N7O2/c1-9-12(20(21)22)13(18(2)17-9)14-7-6-11-16-15-10-5-3-4-8-19(10)11/h14H,3-8H2,1-2H3
InChIKeyUYRFZDQSEGPMNZ-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.22
Rot. Bonds5

About 1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine

1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine (PubChem CID 86788846) has the molecular formula C13H19N7O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine
PubChem CID86788846
Molecular FormulaC13H19N7O2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Name1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine
SMILESCc1nn(C)c(NCCc2nnc3n2CCCC3)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N7O2/c1-9-12(20(21)22)13(18(2)17-9)14-7-6-11-16-15-10-5-3-4-8-19(10)11/h14H,3-8H2,1-2H3
InChIKeyUYRFZDQSEGPMNZ-UHFFFAOYSA-N
XLogP1.22
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
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

3-[2-(3-methyl-4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71833085
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 51134183
2-methyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine
CID 81056328
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitropyrazol-5-amine
CID 78955231
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
N-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 81055898
N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine
CID 81057329
1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine
CID 63870679
3-methyl-4-nitro-1-propyl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66027801
1,3-dimethyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyrazol-5-amine
CID 62992662
4-methyl-2-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 133382980

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine (CID 86788846) is 1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine is Cc1nn(C)c(NCCc2nnc3n2CCCC3)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine?
The InChIKey is UYRFZDQSEGPMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O2/c1-9-12(20(21)22)13(18(2)17-9)14-7-6-11-16-15-10-5-3-4-8-19(10)11/h14H,3-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine has a molecular weight of 305.34 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazol-5-amine is sourced from PubChem (CID 86788846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).