2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline

C13H15BrN4O2 — CID 114555390

IUPAC2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline
SMILESCCCn1nccc1CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H15BrN4O2/c1-2-7-17-11(5-6-16-17)9-15-13-4-3-10(18(19)20)8-12(13)14/h3-6,8,15H,2,7,9H2,1H3
InChIKeyDINAURHQRHIZDU-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.58
Rot. Bonds6

About 2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline

2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline (PubChem CID 114555390) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline
PubChem CID114555390
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline
SMILESCCCn1nccc1CNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H15BrN4O2/c1-2-7-17-11(5-6-16-17)9-15-13-4-3-10(18(19)20)8-12(13)14/h3-6,8,15H,2,7,9H2,1H3
InChIKeyDINAURHQRHIZDU-UHFFFAOYSA-N
XLogP3.58
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66129353
2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133332004
4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 107787931
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 79579068
2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline
CID 66094521
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555926
4-chloro-2-fluoro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555205
2-bromo-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133445565
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-nitroaniline
CID 43742297
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline (CID 114555390) is 2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline is CCCn1nccc1CNc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline?
The InChIKey is DINAURHQRHIZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-2-7-17-11(5-6-16-17)9-15-13-4-3-10(18(19)20)8-12(13)14/h3-6,8,15H,2,7,9H2,1H3.
What are the key properties of 2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline?
2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline has a molecular weight of 339.19 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 114555390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).