3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine

C14H18N4O3 — CID 107462923

IUPAC3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine
SMILESCCc1nn(C)cc1NCc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C14H18N4O3/c1-4-12-13(9-17(2)16-12)15-8-10-7-11(18(19)20)5-6-14(10)21-3/h5-7,9,15H,4,8H2,1-3H3
InChIKeyVGLWYHOGVKFSCE-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.51
Rot. Bonds6

About 3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine

3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine (PubChem CID 107462923) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine.

Molecular Properties

Compound Name3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine
PubChem CID107462923
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine
SMILESCCc1nn(C)cc1NCc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C14H18N4O3/c1-4-12-13(9-17(2)16-12)15-8-10-7-11(18(19)20)5-6-14(10)21-3/h5-7,9,15H,4,8H2,1-3H3
InChIKeyVGLWYHOGVKFSCE-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
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

N-[(2,5-dimethoxyphenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909000
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
3-ethyl-1-methyl-N-(2-methyl-5-nitrophenyl)pyrazol-4-amine
CID 107463745
N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 107462425
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43385720
2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212590
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
4-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 43212586
4-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2,6-dimethoxyphenol
CID 107462452
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine?
The IUPAC name of 3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine (CID 107462923) is 3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine.
What is the SMILES notation for 3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine?
The canonical SMILES for 3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine is CCc1nn(C)cc1NCc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of 3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine?
The InChIKey is VGLWYHOGVKFSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-4-12-13(9-17(2)16-12)15-8-10-7-11(18(19)20)5-6-14(10)21-3/h5-7,9,15H,4,8H2,1-3H3.
What are the key properties of 3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine?
3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine has a molecular weight of 290.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 107462923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).