2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline

C11H11ClN4O2 — CID 107351940

IUPAC2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline
SMILESCc1c(Cl)cnn1Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C11H11ClN4O2/c1-7-9(12)5-14-15(7)6-8-3-2-4-10(11(8)13)16(17)18/h2-5H,6,13H2,1H3
InChIKeyNXCHBABVXSIALK-UHFFFAOYSA-N
MW266.69 g/mol
LogP2.38
Rot. Bonds3

About 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline

2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline (PubChem CID 107351940) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline
PubChem CID107351940
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline
SMILESCc1c(Cl)cnn1Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C11H11ClN4O2/c1-7-9(12)5-14-15(7)6-8-3-2-4-10(11(8)13)16(17)18/h2-5H,6,13H2,1H3
InChIKeyNXCHBABVXSIALK-UHFFFAOYSA-N
XLogP2.38
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid
CID 104825630
2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline
CID 107351714
2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351729
2-[2-[(4-chloro-5-methylpyrazol-1-yl)methyl]phenyl]acetohydrazide
CID 115465628
1-[(2-chlorophenyl)methyl]-5-methylpyrazol-4-amine
CID 63276674
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide
CID 22207434
2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350725
[2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-4-fluorophenyl]methanamine
CID 64766128
2-nitro-6-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]aniline
CID 107351631
2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline
CID 81202529
4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 107350414

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline?
The IUPAC name of 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline (CID 107351940) is 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline.
What is the SMILES notation for 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline?
The canonical SMILES for 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline is Cc1c(Cl)cnn1Cc1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline?
The InChIKey is NXCHBABVXSIALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-7-9(12)5-14-15(7)6-8-3-2-4-10(11(8)13)16(17)18/h2-5H,6,13H2,1H3.
What are the key properties of 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline?
2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline has a molecular weight of 266.69 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline is sourced from PubChem (CID 107351940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).