4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole

C13H21ClN2O — CID 116523021

IUPAC4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(CC2CCC(C)(C)O2)c(C)c1CCl
InChIInChI=1S/C13H21ClN2O/c1-9-12(7-14)10(2)16(15-9)8-11-5-6-13(3,4)17-11/h11H,5-8H2,1-4H3
InChIKeyGUCLMROHLQNIBG-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.20
Rot. Bonds3

About 4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole

4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole (PubChem CID 116523021) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole
PubChem CID116523021
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(CC2CCC(C)(C)O2)c(C)c1CCl
InChIInChI=1S/C13H21ClN2O/c1-9-12(7-14)10(2)16(15-9)8-11-5-6-13(3,4)17-11/h11H,5-8H2,1-4H3
InChIKeyGUCLMROHLQNIBG-UHFFFAOYSA-N
XLogP3.20
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.20
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-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole
CID 130566622
4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole
CID 43648133
4-(chloromethyl)-3,5-dimethyl-1-[2-(oxolan-2-yl)ethyl]pyrazole
CID 65161690
1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole
CID 116525428
4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole
CID 61236679
[3,5-dimethyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]methanamine
CID 62550168
1-[2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]-N-methylmethanamine
CID 116524233
2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid
CID 116522339
1-[5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]oxolan-2-yl]-N-methylmethanamine
CID 62440987
2-(chloromethyl)-3-[(5,5-dimethyloxolan-2-yl)methoxy]-6-methylpyridine
CID 116522398
2-[(5,5-dimethyloxolan-2-yl)methyl]-5-(propan-2-ylamino)pyridazin-3-one
CID 103219578
4-bromo-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodopyrazole
CID 116525409

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole (CID 116523021) is 4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole is Cc1nn(CC2CCC(C)(C)O2)c(C)c1CCl.
What is the InChIKey of 4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole?
The InChIKey is GUCLMROHLQNIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-9-12(7-14)10(2)16(15-9)8-11-5-6-13(3,4)17-11/h11H,5-8H2,1-4H3.
What are the key properties of 4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole?
4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole has a molecular weight of 256.78 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 116523021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).