1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine

C12H20ClN3O — CID 105040813

IUPAC1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine
SMILESCCn1ncc(Cl)c1C(NC)C1CCCCO1
InChIInChI=1S/C12H20ClN3O/c1-3-16-12(9(13)8-15-16)11(14-2)10-6-4-5-7-17-10/h8,10-11,14H,3-7H2,1-2H3
InChIKeyWWKSYTXIOMBCHM-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.39
Rot. Bonds4

About 1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine

1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine (PubChem CID 105040813) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine.

Molecular Properties

Compound Name1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine
PubChem CID105040813
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine
SMILESCCn1ncc(Cl)c1C(NC)C1CCCCO1
InChIInChI=1S/C12H20ClN3O/c1-3-16-12(9(13)8-15-16)11(14-2)10-6-4-5-7-17-10/h8,10-11,14H,3-7H2,1-2H3
InChIKeyWWKSYTXIOMBCHM-UHFFFAOYSA-N
XLogP2.39
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 114654609
1-(4-chloro-1-methylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine
CID 105046718
[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(oxan-2-yl)methyl]hydrazine
CID 105342345
N-[(4-chloro-1-ethylpyrazol-5-yl)-(4-methylmorpholin-2-yl)methyl]ethanamine
CID 114657208
[1-(4-chloro-1-ethylpyrazol-5-yl)-2-(oxolan-2-yl)ethyl]hydrazine
CID 105198590
1-(4-chloro-1-propylpyrazol-5-yl)-1-cyclooctyl-N-methylmethanamine
CID 114658830
1-(4-chloro-1-propylpyrazol-5-yl)-1-cyclohexyl-N-methylmethanamine
CID 114647869
1-(7-bicyclo[4.1.0]heptanyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105042506
N-[(4-chloro-1-ethylpyrazol-5-yl)-cyclobutylmethyl]propan-1-amine
CID 114653224
N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine
CID 114654751
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine
CID 114658071
(4-chloro-1-ethylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol
CID 115834933

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine?
The IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine (CID 105040813) is 1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine.
What is the SMILES notation for 1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine?
The canonical SMILES for 1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine is CCn1ncc(Cl)c1C(NC)C1CCCCO1.
What is the InChIKey of 1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine?
The InChIKey is WWKSYTXIOMBCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-16-12(9(13)8-15-16)11(14-2)10-6-4-5-7-17-10/h8,10-11,14H,3-7H2,1-2H3.
What are the key properties of 1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine?
1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine has a molecular weight of 257.76 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine is sourced from PubChem (CID 105040813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).