1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine

C13H17N5O2 — CID 66011244

IUPAC1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCc1ccc(C)nc1
InChIInChI=1S/C13H17N5O2/c1-4-17-13(12(18(19)20)10(3)16-17)15-8-11-6-5-9(2)14-7-11/h5-7,15H,4,8H2,1-3H3
InChIKeyLNAACWRXRGSWDB-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.44
Rot. Bonds5

About 1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine

1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine (PubChem CID 66011244) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine
PubChem CID66011244
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCc1ccc(C)nc1
InChIInChI=1S/C13H17N5O2/c1-4-17-13(12(18(19)20)10(3)16-17)15-8-11-6-5-9(2)14-7-11/h5-7,15H,4,8H2,1-3H3
InChIKeyLNAACWRXRGSWDB-UHFFFAOYSA-N
XLogP2.44
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 66028960
1,3-dimethyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 60965735
1-ethyl-3-methyl-4-nitro-N-(pyridin-3-ylmethyl)pyrazol-5-amine
CID 66011411
1-ethyl-3-methyl-N-[(3-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 66011614
1-ethyl-N-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-4-nitropyrazol-5-amine
CID 66011438
N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013296
4-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66011621
1-ethyl-3-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitropyrazol-5-amine
CID 66011236
N-[2-(4-aminophenyl)ethyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66011658
5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid
CID 81088148
1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
N-ethyl-N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66013610

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine?
The IUPAC name of 1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine (CID 66011244) is 1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine is CCn1nc(C)c([N+](=O)[O-])c1NCc1ccc(C)nc1.
What is the InChIKey of 1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine?
The InChIKey is LNAACWRXRGSWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-4-17-13(12(18(19)20)10(3)16-17)15-8-11-6-5-9(2)14-7-11/h5-7,15H,4,8H2,1-3H3.
What are the key properties of 1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine?
1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine has a molecular weight of 275.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 66011244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).