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

C11H11ClN4O2 — CID 43718791

IUPAC2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
SMILESCn1cc(CNc2cc([N+](=O)[O-])ccc2Cl)cn1
InChIInChI=1S/C11H11ClN4O2/c1-15-7-8(6-14-15)5-13-11-4-9(16(17)18)2-3-10(11)12/h2-4,6-7,13H,5H2,1H3
InChIKeyBSXJXTRVTXLHHQ-UHFFFAOYSA-N
MW266.69 g/mol
LogP2.59
Rot. Bonds4

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

2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline (PubChem CID 43718791) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
PubChem CID43718791
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
SMILESCn1cc(CNc2cc([N+](=O)[O-])ccc2Cl)cn1
InChIInChI=1S/C11H11ClN4O2/c1-15-7-8(6-14-15)5-13-11-4-9(16(17)18)2-3-10(11)12/h2-4,6-7,13H,5H2,1H3
InChIKeyBSXJXTRVTXLHHQ-UHFFFAOYSA-N
XLogP2.59
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 52.59
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-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571413
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103952611
2,5-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600263
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
CID 79483172
4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 43679399
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 28600255
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
CID 81144865
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline?
The IUPAC name of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline (CID 43718791) is 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline?
The canonical SMILES for 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline is Cn1cc(CNc2cc([N+](=O)[O-])ccc2Cl)cn1.
What is the InChIKey of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline?
The InChIKey is BSXJXTRVTXLHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-15-7-8(6-14-15)5-13-11-4-9(16(17)18)2-3-10(11)12/h2-4,6-7,13H,5H2,1H3.
What are the key properties of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline?
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline has a molecular weight of 266.69 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline is sourced from PubChem (CID 43718791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).