N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine

C12H15N5O2 — CID 112549966

IUPACN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
SMILESCCc1nn(C)cc1CNc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2/c1-3-10-9(8-16(2)15-10)7-14-12-11(17(18)19)5-4-6-13-12/h4-6,8H,3,7H2,1-2H3,(H,13,14)
InChIKeyUIFRKNMPLWEOHA-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.90
Rot. Bonds5

About N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine (PubChem CID 112549966) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
PubChem CID112549966
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
SMILESCCc1nn(C)cc1CNc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2/c1-3-10-9(8-16(2)15-10)7-14-12-11(17(18)19)5-4-6-13-12/h4-6,8H,3,7H2,1-2H3,(H,13,14)
InChIKeyUIFRKNMPLWEOHA-UHFFFAOYSA-N
XLogP1.90
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.90
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

2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 115991825
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfonylpyridin-2-amine
CID 114599022
6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 115991394
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]isoquinolin-1-amine
CID 115990474
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 115989797
N-(3-ethyl-1-methylpyrazol-4-yl)-2-nitropyridin-3-amine
CID 113349603
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133444905
1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone
CID 133444954
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile
CID 115886953
3-nitro-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
CID 114111440
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine (CID 112549966) is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine is CCc1nn(C)cc1CNc1ncccc1[N+](=O)[O-].
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine?
The InChIKey is UIFRKNMPLWEOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-3-10-9(8-16(2)15-10)7-14-12-11(17(18)19)5-4-6-13-12/h4-6,8H,3,7H2,1-2H3,(H,13,14).
What are the key properties of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine?
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine has a molecular weight of 261.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 112549966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).