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

C13H22BrN3O — CID 114240882

IUPACN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyloxan-4-amine
SMILESCCn1nc(C)c(Br)c1CNC1CCOCC1C
InChIInChI=1S/C13H22BrN3O/c1-4-17-12(13(14)10(3)16-17)7-15-11-5-6-18-8-9(11)2/h9,11,15H,4-8H2,1-3H3
InChIKeyVIBLDNQZZJPWTI-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.49
Rot. Bonds4

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

N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyloxan-4-amine (PubChem CID 114240882) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyloxan-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyloxan-4-amine
PubChem CID114240882
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyloxan-4-amine
SMILESCCn1nc(C)c(Br)c1CNC1CCOCC1C
InChIInChI=1S/C13H22BrN3O/c1-4-17-12(13(14)10(3)16-17)7-15-11-5-6-18-8-9(11)2/h9,11,15H,4-8H2,1-3H3
InChIKeyVIBLDNQZZJPWTI-UHFFFAOYSA-N
XLogP2.49
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyloxan-4-amine?
The IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyloxan-4-amine (CID 114240882) is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyloxan-4-amine.
What is the SMILES notation for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyloxan-4-amine?
The canonical SMILES for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyloxan-4-amine is CCn1nc(C)c(Br)c1CNC1CCOCC1C.
What is the InChIKey of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyloxan-4-amine?
The InChIKey is VIBLDNQZZJPWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-4-17-12(13(14)10(3)16-17)7-15-11-5-6-18-8-9(11)2/h9,11,15H,4-8H2,1-3H3.
What are the key properties of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyloxan-4-amine?
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyloxan-4-amine has a molecular weight of 316.24 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyloxan-4-amine is sourced from PubChem (CID 114240882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).