4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine

C12H15N5O3 — CID 79524317

IUPAC4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
SMILESCOc1ccc(NCc2cnn(C)c2N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3/c1-16-12(13)8(7-15-16)6-14-10-4-3-9(20-2)5-11(10)17(18)19/h3-5,7,14H,6,13H2,1-2H3
InChIKeyDKPHRMUOXVFQQQ-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.53
Rot. Bonds5

About 4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine

4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine (PubChem CID 79524317) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
PubChem CID79524317
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
SMILESCOc1ccc(NCc2cnn(C)c2N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O3/c1-16-12(13)8(7-15-16)6-14-10-4-3-9(20-2)5-11(10)17(18)19/h3-5,7,14H,6,13H2,1-2H3
InChIKeyDKPHRMUOXVFQQQ-UHFFFAOYSA-N
XLogP1.53
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79523892
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 103594222
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82874278
N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103569262
4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66400426
2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270181
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-6-methyl-3-nitropyridin-2-amine
CID 81136342
4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 104839420
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-7-methoxyisoquinolin-1-amine
CID 106540865

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
The IUPAC name of 4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine (CID 79524317) is 4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine.
What is the SMILES notation for 4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
The canonical SMILES for 4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine is COc1ccc(NCc2cnn(C)c2N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
The InChIKey is DKPHRMUOXVFQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-16-12(13)8(7-15-16)6-14-10-4-3-9(20-2)5-11(10)17(18)19/h3-5,7,14H,6,13H2,1-2H3.
What are the key properties of 4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine has a molecular weight of 277.28 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine is sourced from PubChem (CID 79524317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).