4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole

C13H21ClN2O — CID 103139492

IUPAC4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole
SMILESCc1nn(CC2CCC(C)O2)c(C)c1C(C)Cl
InChIInChI=1S/C13H21ClN2O/c1-8-5-6-12(17-8)7-16-11(4)13(9(2)14)10(3)15-16/h8-9,12H,5-7H2,1-4H3
InChIKeyXNOWNPAMMBRJRH-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.37
Rot. Bonds3

About 4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole

4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole (PubChem CID 103139492) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole
PubChem CID103139492
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole
SMILESCc1nn(CC2CCC(C)O2)c(C)c1C(C)Cl
InChIInChI=1S/C13H21ClN2O/c1-8-5-6-12(17-8)7-16-11(4)13(9(2)14)10(3)15-16/h8-9,12H,5-7H2,1-4H3
InChIKeyXNOWNPAMMBRJRH-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
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

4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole
CID 62731294
3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid
CID 103135255
N-[[3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 103136272
2-[3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 103140559
N-[2-[3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 103140561
4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole
CID 63771481
3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine
CID 79619921
1-[3,5-dimethyl-1-(oxan-2-ylmethyl)pyrazol-4-yl]ethanamine
CID 55139422
N-[[5-methyl-1-[(5-methyloxolan-2-yl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 103140614
4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole
CID 83168709
1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]ethanol
CID 62729993
1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 62731910

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole?
The IUPAC name of 4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole (CID 103139492) is 4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole?
The canonical SMILES for 4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole is Cc1nn(CC2CCC(C)O2)c(C)c1C(C)Cl.
What is the InChIKey of 4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole?
The InChIKey is XNOWNPAMMBRJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-8-5-6-12(17-8)7-16-11(4)13(9(2)14)10(3)15-16/h8-9,12H,5-7H2,1-4H3.
What are the key properties of 4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole?
4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole has a molecular weight of 256.78 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole is sourced from PubChem (CID 103139492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).