4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole

C11H10ClN3O3 — CID 79483172

IUPAC4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
SMILESCn1cc(COc2cc([N+](=O)[O-])ccc2Cl)cn1
InChIInChI=1S/C11H10ClN3O3/c1-14-6-8(5-13-14)7-18-11-4-9(15(16)17)2-3-10(11)12/h2-6H,7H2,1H3
InChIKeyGCANAPIASSCLCD-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.56
Rot. Bonds4

About 4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole

4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole (PubChem CID 79483172) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
PubChem CID79483172
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
SMILESCn1cc(COc2cc([N+](=O)[O-])ccc2Cl)cn1
InChIInChI=1S/C11H10ClN3O3/c1-14-6-8(5-13-14)7-18-11-4-9(15(16)17)2-3-10(11)12/h2-6H,7H2,1H3
InChIKeyGCANAPIASSCLCD-UHFFFAOYSA-N
XLogP2.56
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.56
H-Bond Donors ≤ 50
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

1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774339
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 43718791
[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331403
N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine
CID 60881810
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
[3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine
CID 62114627
2-chloro-5-[(2-chloro-5-nitrophenoxy)methyl]-1,3-thiazole
CID 79764621
3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrobenzoic acid
CID 60693084
3-[(2-chloro-5-nitrophenoxy)methyl]aniline
CID 114308462
4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid
CID 43244184
5-bromo-2-[(2-chloro-5-nitrophenoxy)methyl]pyridine
CID 113455750
4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003752

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole?
The IUPAC name of 4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole (CID 79483172) is 4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole?
The canonical SMILES for 4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole is Cn1cc(COc2cc([N+](=O)[O-])ccc2Cl)cn1.
What is the InChIKey of 4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole?
The InChIKey is GCANAPIASSCLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-14-6-8(5-13-14)7-18-11-4-9(15(16)17)2-3-10(11)12/h2-6H,7H2,1H3.
What are the key properties of 4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole?
4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole has a molecular weight of 267.67 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole is sourced from PubChem (CID 79483172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).