4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine

C13H17N5O2 — CID 79176492

IUPAC4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine
SMILESCc1cc(NCCCc2cn[nH]c2C)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O2/c1-9-6-13(15-8-12(9)18(19)20)14-5-3-4-11-7-16-17-10(11)2/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNMHFYPATPHIRGM-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.37
Rot. Bonds6

About 4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine

4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine (PubChem CID 79176492) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine
PubChem CID79176492
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine
SMILESCc1cc(NCCCc2cn[nH]c2C)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O2/c1-9-6-13(15-8-12(9)18(19)20)14-5-3-4-11-7-16-17-10(11)2/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNMHFYPATPHIRGM-UHFFFAOYSA-N
XLogP2.37
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline
CID 62588851
5-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 107302588
N-ethyl-N'-(4-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 79176524
1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine
CID 106749219
N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 79175854
4-methyl-N-[3-(2-methylphenoxy)propyl]-5-nitropyridin-2-amine
CID 133329317
5-iodo-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]pyrazin-2-amine
CID 139018458
5-bromo-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]pyridin-2-amine
CID 62040259
6-methoxy-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine
CID 66326198
N-(3-imidazol-1-ylpropyl)-4-methyl-5-nitropyridin-2-amine
CID 79173030
4-methyl-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79173434
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 54896383

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine?
The IUPAC name of 4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine (CID 79176492) is 4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine?
The canonical SMILES for 4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine is Cc1cc(NCCCc2cn[nH]c2C)ncc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine?
The InChIKey is NMHFYPATPHIRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-9-6-13(15-8-12(9)18(19)20)14-5-3-4-11-7-16-17-10(11)2/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine?
4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine has a molecular weight of 275.31 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 79176492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).