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

C14H16ClN3O3 — CID 43648184

IUPAC4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
SMILESCOc1ccc(Cn2nc(C)c(CCl)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN3O3/c1-9-12(7-15)10(2)17(16-9)8-11-4-5-14(21-3)13(6-11)18(19)20/h4-6H,7-8H2,1-3H3
InChIKeyJTLZWMTYRXSJBS-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.20
Rot. Bonds5

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

4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole (PubChem CID 43648184) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
PubChem CID43648184
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
SMILESCOc1ccc(Cn2nc(C)c(CCl)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN3O3/c1-9-12(7-15)10(2)17(16-9)8-11-4-5-14(21-3)13(6-11)18(19)20/h4-6H,7-8H2,1-3H3
InChIKeyJTLZWMTYRXSJBS-UHFFFAOYSA-N
XLogP3.20
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide
CID 19411822
1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole
CID 1424792
4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 55039076
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
4-(chloromethyl)-1-[(2-fluoro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 107350414
6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582118
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 19453940
2-[1-[(4-methoxy-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 95475709
N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 62195761
1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one
CID 116624304
4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride
CID 53351995
5-[[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]methyl]-2-methoxybenzonitrile
CID 65344339

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole (CID 43648184) is 4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole is COc1ccc(Cn2nc(C)c(CCl)c2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole?
The InChIKey is JTLZWMTYRXSJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-9-12(7-15)10(2)17(16-9)8-11-4-5-14(21-3)13(6-11)18(19)20/h4-6H,7-8H2,1-3H3.
What are the key properties of 4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole?
4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole has a molecular weight of 309.75 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 43648184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).