2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline

C14H17BrN4O3 — CID 133445565

IUPAC2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCCc1nn(C)c(OC)c1CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H17BrN4O3/c1-4-12-10(14(22-3)18(2)17-12)8-16-13-6-5-9(19(20)21)7-11(13)15/h5-7,16H,4,8H2,1-3H3
InChIKeyQMXZEXJSOFSGPO-UHFFFAOYSA-N
MW369.22 g/mol
LogP3.27
Rot. Bonds6

About 2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline

2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline (PubChem CID 133445565) has the molecular formula C14H17BrN4O3 and a molecular weight of 369.22 g/mol. Its IUPAC name is 2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline
PubChem CID133445565
Molecular FormulaC14H17BrN4O3
Molecular Weight369.22 g/mol
Exact Mass368.05
IUPAC Name2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCCc1nn(C)c(OC)c1CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H17BrN4O3/c1-4-12-10(14(22-3)18(2)17-12)8-16-13-6-5-9(19(20)21)7-11(13)15/h5-7,16H,4,8H2,1-3H3
InChIKeyQMXZEXJSOFSGPO-UHFFFAOYSA-N
XLogP3.27
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 53.27
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-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-fluoro-4-nitroaniline
CID 133445757
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
3-ethyl-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133445796
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133445591
2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133332004
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 79579068
4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 133445835
2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66129353
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 133445726

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline (CID 133445565) is 2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline is CCc1nn(C)c(OC)c1CNc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline?
The InChIKey is QMXZEXJSOFSGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O3/c1-4-12-10(14(22-3)18(2)17-12)8-16-13-6-5-9(19(20)21)7-11(13)15/h5-7,16H,4,8H2,1-3H3.
What are the key properties of 2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline?
2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline has a molecular weight of 369.22 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 133445565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).