3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine

C14H19N5O3 — CID 122159788

IUPAC3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCCc1nn(C)c(OC)c1CNc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O3/c1-4-11-10(14(22-3)18(2)17-11)8-16-12-7-9(15)5-6-13(12)19(20)21/h5-7,16H,4,8,15H2,1-3H3
InChIKeyWDKNQESKXDQLID-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.09
Rot. Bonds6

About 3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine

3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine (PubChem CID 122159788) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
PubChem CID122159788
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCCc1nn(C)c(OC)c1CNc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O3/c1-4-11-10(14(22-3)18(2)17-11)8-16-12-7-9(15)5-6-13(12)19(20)21/h5-7,16H,4,8,15H2,1-3H3
InChIKeyWDKNQESKXDQLID-UHFFFAOYSA-N
XLogP2.09
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

[3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol
CID 133438795
N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-methyl-2-nitroaniline
CID 133445731
N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-fluoro-4-nitroaniline
CID 133445757
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline
CID 104705466
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133445591
2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133445565
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 133445726
3-ethyl-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133445796
4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 133445835
4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline
CID 104705481
1-[3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-methylsulfonylphenyl]ethanone
CID 133463115
methyl 6-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]pyridazine-3-carboxylate
CID 133445681

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine (CID 122159788) is 3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine is CCc1nn(C)c(OC)c1CNc1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is WDKNQESKXDQLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-4-11-10(14(22-3)18(2)17-11)8-16-12-7-9(15)5-6-13(12)19(20)21/h5-7,16H,4,8,15H2,1-3H3.
What are the key properties of 3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine?
3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 305.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 122159788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).