4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole

C13H15ClN2O — CID 28964580

IUPAC4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole
SMILESCc1nn(C)c(OCc2ccccc2)c1CCl
InChIInChI=1S/C13H15ClN2O/c1-10-12(8-14)13(16(2)15-10)17-9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
InChIKeyCOTJIIWDAGWFCO-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.05
Rot. Bonds4

About 4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole

4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole (PubChem CID 28964580) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole
PubChem CID28964580
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole
SMILESCc1nn(C)c(OCc2ccccc2)c1CCl
InChIInChI=1S/C13H15ClN2O/c1-10-12(8-14)13(16(2)15-10)17-9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
InChIKeyCOTJIIWDAGWFCO-UHFFFAOYSA-N
XLogP3.05
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[5-[(4-methoxyphenyl)methoxy]-1,3-dimethylpyrazol-4-yl]methanamine
CID 28966353
[5-[(3-methoxyphenyl)methoxy]-1,3-dimethylpyrazol-4-yl]methanamine
CID 28965499
3-(chloromethyl)-2,5,6-trimethyl-4-phenylmethoxypyridine
CID 163701296
4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole
CID 28971291
1-methyl-5-phenylmethoxy-3-propan-2-ylpyrazol-4-amine
CID 66013530
5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole
CID 113470016
4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazole
CID 28964844
4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole
CID 28964659
4-benzyl-1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazole
CID 175634474
5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazol-4-amine
CID 82828534
benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate
CID 110717257
1,3,5-trimethyl-N-(4-phenylmethoxyphenyl)pyrazole-4-sulfonamide
CID 8822238

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole?
The IUPAC name of 4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole (CID 28964580) is 4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole.
What is the SMILES notation for 4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole?
The canonical SMILES for 4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole is Cc1nn(C)c(OCc2ccccc2)c1CCl.
What is the InChIKey of 4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole?
The InChIKey is COTJIIWDAGWFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-10-12(8-14)13(16(2)15-10)17-9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole?
4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole has a molecular weight of 250.73 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,3-dimethyl-5-phenylmethoxypyrazole is sourced from PubChem (CID 28964580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).