N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline

C14H18N4O3 — CID 79569430

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
SMILESCCOc1ccc(NCc2cnn(C)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3/c1-4-21-12-5-6-13(14(7-12)18(19)20)15-8-11-9-16-17(3)10(11)2/h5-7,9,15H,4,8H2,1-3H3
InChIKeyGLGHIXCOVMDTGB-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.65
Rot. Bonds6

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline

N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline (PubChem CID 79569430) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
PubChem CID79569430
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
SMILESCCOc1ccc(NCc2cnn(C)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3/c1-4-21-12-5-6-13(14(7-12)18(19)20)15-8-11-9-16-17(3)10(11)2/h5-7,9,15H,4,8H2,1-3H3
InChIKeyGLGHIXCOVMDTGB-UHFFFAOYSA-N
XLogP2.65
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-methylaniline
CID 79578562
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 60781055
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline
CID 103858353
4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79524317
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283
N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476108
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 133405628
[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133405666
4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410055
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 79579068
N-cyclopropyl-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrobenzamide
CID 133405570

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline (CID 79569430) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline is CCOc1ccc(NCc2cnn(C)c2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline?
The InChIKey is GLGHIXCOVMDTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-4-21-12-5-6-13(14(7-12)18(19)20)15-8-11-9-16-17(3)10(11)2/h5-7,9,15H,4,8H2,1-3H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline has a molecular weight of 290.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline is sourced from PubChem (CID 79569430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).