4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole

C12H11Cl2N3O2 — CID 55039076

IUPAC4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(Cc2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1Cl
InChIInChI=1S/C12H11Cl2N3O2/c1-7-12(14)8(2)16(15-7)6-9-3-4-10(13)11(5-9)17(18)19/h3-5H,6H2,1-2H3
InChIKeyHWLWJLWIHSRFCD-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.76
Rot. Bonds3

About 4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole

4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole (PubChem CID 55039076) has the molecular formula C12H11Cl2N3O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is 4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
PubChem CID55039076
Molecular FormulaC12H11Cl2N3O2
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(Cc2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1Cl
InChIInChI=1S/C12H11Cl2N3O2/c1-7-12(14)8(2)16(15-7)6-9-3-4-10(13)11(5-9)17(18)19/h3-5H,6H2,1-2H3
InChIKeyHWLWJLWIHSRFCD-UHFFFAOYSA-N
XLogP3.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one
CID 62923890
2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one
CID 62849253
N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 62195761
4-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19295602
4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 43648184
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(4-chloro-3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084907
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
2-bromo-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 115557341
1-[(4-chloro-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 43350346
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19411922
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19412026

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole (CID 55039076) is 4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole is Cc1nn(Cc2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1Cl.
What is the InChIKey of 4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole?
The InChIKey is HWLWJLWIHSRFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O2/c1-7-12(14)8(2)16(15-7)6-9-3-4-10(13)11(5-9)17(18)19/h3-5H,6H2,1-2H3.
What are the key properties of 4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole?
4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole has a molecular weight of 300.15 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 55039076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).