N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine

C13H22ClN3O — CID 113491072

IUPACN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine
SMILESCCn1nc(C)c(Cl)c1CNC1(C)CCOCC1
InChIInChI=1S/C13H22ClN3O/c1-4-17-11(12(14)10(2)16-17)9-15-13(3)5-7-18-8-6-13/h15H,4-9H2,1-3H3
InChIKeyXUNUHFKFXRPXCT-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.52
Rot. Bonds4

About N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine

N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine (PubChem CID 113491072) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine.

Molecular Properties

Compound NameN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine
PubChem CID113491072
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC NameN-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine
SMILESCCn1nc(C)c(Cl)c1CNC1(C)CCOCC1
InChIInChI=1S/C13H22ClN3O/c1-4-17-11(12(14)10(2)16-17)9-15-13(3)5-7-18-8-6-13/h15H,4-9H2,1-3H3
InChIKeyXUNUHFKFXRPXCT-UHFFFAOYSA-N
XLogP2.52
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-(bromomethyl)oxan-4-yl]methyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66051062
4-[[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-methylamino]methyl]oxan-4-ol
CID 114953005
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(4-methoxyoxan-4-yl)ethanamine
CID 116764431
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-iodo-3-methylbutan-2-amine
CID 107859448
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-methyloxan-4-amine
CID 115758035
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclobutan-1-ol
CID 79081888
1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine
CID 106353832
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]pentan-2-ol
CID 113495772
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-2-amine
CID 104828116
4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107789023
1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopropyl]ethanamine
CID 106797396
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-ethyloxan-4-amine
CID 106469312

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine?
The IUPAC name of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine (CID 113491072) is N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine.
What is the SMILES notation for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine?
The canonical SMILES for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine is CCn1nc(C)c(Cl)c1CNC1(C)CCOCC1.
What is the InChIKey of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine?
The InChIKey is XUNUHFKFXRPXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-4-17-11(12(14)10(2)16-17)9-15-13(3)5-7-18-8-6-13/h15H,4-9H2,1-3H3.
What are the key properties of N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine?
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine has a molecular weight of 271.79 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methyloxan-4-amine is sourced from PubChem (CID 113491072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).