4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole

C13H21ClN2O — CID 121213131

IUPAC4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole
SMILESCC(C)c1n[nH]c(C2CCOCC2)c1CCCl
InChIInChI=1S/C13H21ClN2O/c1-9(2)12-11(3-6-14)13(16-15-12)10-4-7-17-8-5-10/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyZEFMTUUNYJEYGM-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.21
Rot. Bonds4

About 4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole

4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole (PubChem CID 121213131) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole
PubChem CID121213131
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole
SMILESCC(C)c1n[nH]c(C2CCOCC2)c1CCCl
InChIInChI=1S/C13H21ClN2O/c1-9(2)12-11(3-6-14)13(16-15-12)10-4-7-17-8-5-10/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyZEFMTUUNYJEYGM-UHFFFAOYSA-N
XLogP3.21
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazol-4-yl]ethanamine
CID 121213123
[5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazol-4-yl]methanol
CID 121213089
2-(5-cyclopentyl-3-propan-2-yl-1H-pyrazol-4-yl)ethanamine
CID 121213122
4-ethyl-5-(oxan-4-yl)-1H-pyrazol-3-amine
CID 62906383
4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole
CID 121212794
4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole
CID 121212828
2-[4-(2-chloroethyl)-5-cyclopropyl-1H-pyrazol-3-yl]pyrazine
CID 121212324
3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole
CID 165493211
2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole
CID 116878137
4-methyl-5-(oxan-4-yl)-1H-pyrazole
CID 144872646
5-cyclopropyl-4-propyl-1H-pyrazol-3-amine
CID 79406037
3-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-6-amine
CID 176992342

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole?
The IUPAC name of 4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole (CID 121213131) is 4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole?
The canonical SMILES for 4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole is CC(C)c1n[nH]c(C2CCOCC2)c1CCCl.
What is the InChIKey of 4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole?
The InChIKey is ZEFMTUUNYJEYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-9(2)12-11(3-6-14)13(16-15-12)10-4-7-17-8-5-10/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole?
4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole has a molecular weight of 256.78 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-5-(oxan-4-yl)-3-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 121213131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).