N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline

C14H18N4O3 — CID 104705466

IUPACN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline
SMILESCOc1c(CNc2cc(C)ccc2[N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C14H18N4O3/c1-9-5-6-13(18(19)20)12(7-9)15-8-11-10(2)16-17(3)14(11)21-4/h5-7,15H,8H2,1-4H3
InChIKeyZOYCLVQPCFODFT-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.57
Rot. Bonds5

About N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline

N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline (PubChem CID 104705466) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline
PubChem CID104705466
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline
SMILESCOc1c(CNc2cc(C)ccc2[N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C14H18N4O3/c1-9-5-6-13(18(19)20)12(7-9)15-8-11-10(2)16-17(3)14(11)21-4/h5-7,15H,8H2,1-4H3
InChIKeyZOYCLVQPCFODFT-UHFFFAOYSA-N
XLogP2.57
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.57
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

4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline
CID 104705481
N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline
CID 133445731
3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 122159788
[3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol
CID 133438795
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873278
5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
CID 112557601
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 115884025
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,6-dimethylpyridin-3-amine
CID 104624437
2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43718106
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 115600780
1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine
CID 61031661
4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 107797338

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline?
The IUPAC name of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline (CID 104705466) is N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline.
What is the SMILES notation for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline?
The canonical SMILES for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline is COc1c(CNc2cc(C)ccc2[N+](=O)[O-])c(C)nn1C.
What is the InChIKey of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline?
The InChIKey is ZOYCLVQPCFODFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-9-5-6-13(18(19)20)12(7-9)15-8-11-10(2)16-17(3)14(11)21-4/h5-7,15H,8H2,1-4H3.
What are the key properties of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline?
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline has a molecular weight of 290.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline is sourced from PubChem (CID 104705466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).