N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline

C14H18N4O3 — CID 103858353

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NCc2cnn(C)c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-4-21-14-7-12(5-6-13(14)18(19)20)15-8-11-9-16-17(3)10(11)2/h5-7,9,15H,4,8H2,1-3H3
InChIKeyQYMTUDRISSLGEK-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.65
Rot. Bonds6

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline

N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline (PubChem CID 103858353) 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]-3-ethoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline
PubChem CID103858353
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NCc2cnn(C)c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-4-21-14-7-12(5-6-13(14)18(19)20)15-8-11-9-16-17(3)10(11)2/h5-7,9,15H,4,8H2,1-3H3
InChIKeyQYMTUDRISSLGEK-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline (CID 103858353) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline is CCOc1cc(NCc2cnn(C)c2C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline?
The InChIKey is QYMTUDRISSLGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-4-21-14-7-12(5-6-13(14)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]-3-ethoxy-4-nitroaniline?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-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]-3-ethoxy-4-nitroaniline is sourced from PubChem (CID 103858353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).