3-(chloromethyl)-1-(4-nitrophenyl)pyrazole

C10H8ClN3O2 — CID 13384024

IUPAC3-(chloromethyl)-1-(4-nitrophenyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2ccc(CCl)n2)cc1
InChIInChI=1S/C10H8ClN3O2/c11-7-8-5-6-13(12-8)9-1-3-10(4-2-9)14(15)16/h1-6H,7H2
InChIKeyFSIAGHLEMKPMBQ-UHFFFAOYSA-N
MW237.65 g/mol
LogP2.52
Rot. Bonds3

About 3-(chloromethyl)-1-(4-nitrophenyl)pyrazole

3-(chloromethyl)-1-(4-nitrophenyl)pyrazole (PubChem CID 13384024) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name3-(chloromethyl)-1-(4-nitrophenyl)pyrazole
PubChem CID13384024
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name3-(chloromethyl)-1-(4-nitrophenyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2ccc(CCl)n2)cc1
InChIInChI=1S/C10H8ClN3O2/c11-7-8-5-6-13(12-8)9-1-3-10(4-2-9)14(15)16/h1-6H,7H2
InChIKeyFSIAGHLEMKPMBQ-UHFFFAOYSA-N
XLogP2.52
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

ethane;1-(4-nitrophenyl)-3-[(E)-prop-1-enyl]pyrazole
CID 145381536
N-[1-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 14615578
N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-(4-nitrophenoxy)acetamide
CID 60574874
3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole
CID 10105417
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 43501192
1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole
CID 10377322
2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine
CID 116818595
4-chloro-1-(4-nitrophenyl)pyrazole
CID 23036556
N-[2-(ethylamino)ethyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119507489
N-[2-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 120827751
[1-(4-bromo-3-nitrophenyl)pyrazol-3-yl]methanol
CID 79767408

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(4-nitrophenyl)pyrazole?
The IUPAC name of 3-(chloromethyl)-1-(4-nitrophenyl)pyrazole (CID 13384024) is 3-(chloromethyl)-1-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 3-(chloromethyl)-1-(4-nitrophenyl)pyrazole?
The canonical SMILES for 3-(chloromethyl)-1-(4-nitrophenyl)pyrazole is O=[N+]([O-])c1ccc(-n2ccc(CCl)n2)cc1.
What is the InChIKey of 3-(chloromethyl)-1-(4-nitrophenyl)pyrazole?
The InChIKey is FSIAGHLEMKPMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c11-7-8-5-6-13(12-8)9-1-3-10(4-2-9)14(15)16/h1-6H,7H2.
What are the key properties of 3-(chloromethyl)-1-(4-nitrophenyl)pyrazole?
3-(chloromethyl)-1-(4-nitrophenyl)pyrazole has a molecular weight of 237.65 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 13384024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).