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

C13H17N5O2 — CID 114701038

IUPAC3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccncc2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O2/c1-4-11-12(18(19)20)13(17(3)16-11)15-8-10-5-6-14-7-9(10)2/h5-7,15H,4,8H2,1-3H3
InChIKeyPWIIDNLJRYQEIY-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.21
Rot. Bonds5

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

3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine (PubChem CID 114701038) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine
PubChem CID114701038
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccncc2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O2/c1-4-11-12(18(19)20)13(17(3)16-11)15-8-10-5-6-14-7-9(10)2/h5-7,15H,4,8H2,1-3H3
InChIKeyPWIIDNLJRYQEIY-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
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

N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016746
3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine
CID 133441528
3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441516
2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-6-methoxyphenol
CID 133448261
4-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-N,N-dimethylpyridin-2-amine
CID 133440965
3-ethyl-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133445796
3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine
CID 66015007
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 133441293
3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
CID 83093739
6-methyl-N-[(3-methyl-4-pyridinyl)methyl]-3-nitropyridin-2-amine
CID 114700820
3,5-difluoro-N-[(3-methyl-4-pyridinyl)methyl]-2-nitroaniline
CID 114700950

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine?
The IUPAC name of 3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine (CID 114701038) is 3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine is CCc1nn(C)c(NCc2ccncc2C)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine?
The InChIKey is PWIIDNLJRYQEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-4-11-12(18(19)20)13(17(3)16-11)15-8-10-5-6-14-7-9(10)2/h5-7,15H,4,8H2,1-3H3.
What are the key properties of 3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine?
3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine has a molecular weight of 275.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 114701038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).