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

C12H13BrN4O2 — CID 79579068

IUPAC2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCc1c(CNc2ccc([N+](=O)[O-])cc2Br)cnn1C
InChIInChI=1S/C12H13BrN4O2/c1-8-9(7-15-16(8)2)6-14-12-4-3-10(17(18)19)5-11(12)13/h3-5,7,14H,6H2,1-2H3
InChIKeyJWFCWMLJIMPJQQ-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.01
Rot. Bonds4

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

2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline (PubChem CID 79579068) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
PubChem CID79579068
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCc1c(CNc2ccc([N+](=O)[O-])cc2Br)cnn1C
InChIInChI=1S/C12H13BrN4O2/c1-8-9(7-15-16(8)2)6-14-12-4-3-10(17(18)19)5-11(12)13/h3-5,7,14H,6H2,1-2H3
InChIKeyJWFCWMLJIMPJQQ-UHFFFAOYSA-N
XLogP3.01
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.01
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-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid
CID 106034518
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-(trifluoromethyl)aniline
CID 103846358
N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-nitroquinolin-2-amine
CID 133405682
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 106048189
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133405612
2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555390
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
CID 831767

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline (CID 79579068) is 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline is Cc1c(CNc2ccc([N+](=O)[O-])cc2Br)cnn1C.
What is the InChIKey of 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline?
The InChIKey is JWFCWMLJIMPJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-8-9(7-15-16(8)2)6-14-12-4-3-10(17(18)19)5-11(12)13/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline?
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline has a molecular weight of 325.17 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 79579068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).