1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine

C13H22BrN3O — CID 114119382

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine
SMILESCCc1nn(C)c(CNCC2(OC)CCC2)c1Br
InChIInChI=1S/C13H22BrN3O/c1-4-10-12(14)11(17(2)16-10)8-15-9-13(18-3)6-5-7-13/h15H,4-9H2,1-3H3
InChIKeyOXPCKKWPZGEYFS-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.40
Rot. Bonds6

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

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine (PubChem CID 114119382) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine
PubChem CID114119382
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine
SMILESCCc1nn(C)c(CNCC2(OC)CCC2)c1Br
InChIInChI=1S/C13H22BrN3O/c1-4-10-12(14)11(17(2)16-10)8-15-9-13(18-3)6-5-7-13/h15H,4-9H2,1-3H3
InChIKeyOXPCKKWPZGEYFS-UHFFFAOYSA-N
XLogP2.40
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]cyclopropyl]methanol
CID 113313219
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760409
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104760798
[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-methoxycyclobutyl)ethyl]hydrazine
CID 105270399
N-[[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclopropyl]methyl]ethanamine
CID 66024880
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106212296
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]octan-1-amine
CID 115567685
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941895
5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320285
[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-methoxycyclohexyl)ethyl]hydrazine
CID 105276077
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine
CID 114008204

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine (CID 114119382) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine is CCc1nn(C)c(CNCC2(OC)CCC2)c1Br.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine?
The InChIKey is OXPCKKWPZGEYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-4-10-12(14)11(17(2)16-10)8-15-9-13(18-3)6-5-7-13/h15H,4-9H2,1-3H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine has a molecular weight of 316.24 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine is sourced from PubChem (CID 114119382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).