N-[(4-bromo-1-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine

C12H20BrN3O — CID 114658262

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C)C1(C)CCCO1
InChIInChI=1S/C12H20BrN3O/c1-4-14-11(12(2)6-5-7-17-12)10-9(13)8-15-16(10)3/h8,11,14H,4-7H2,1-3H3
InChIKeyRBQGINMWWRDQIO-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.40
Rot. Bonds4

About N-[(4-bromo-1-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine

N-[(4-bromo-1-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine (PubChem CID 114658262) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine
PubChem CID114658262
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C)C1(C)CCCO1
InChIInChI=1S/C12H20BrN3O/c1-4-14-11(12(2)6-5-7-17-12)10-9(13)8-15-16(10)3/h8,11,14H,4-7H2,1-3H3
InChIKeyRBQGINMWWRDQIO-UHFFFAOYSA-N
XLogP2.40
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-5-[ethylamino-(2-methyloxolan-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114658260
1-(4-bromo-1-methylpyrazol-5-yl)-N-ethylpentan-1-amine
CID 114657465
1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-N',N'-dimethylpropane-1,3-diamine
CID 114659492
N-[(4-bromo-1-ethylpyrazol-5-yl)-(1-methoxycyclohexyl)methyl]ethanamine
CID 114661811
N-[(2-methyloxan-2-yl)-pyrazin-2-ylmethyl]ethanamine
CID 80683646
N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine
CID 81142071
1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-1-(2-methyloxolan-2-yl)methanamine
CID 114658243
N-[(1-methylcyclopentyl)-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 115858855
N-[(4-bromo-1-methylpyrazol-5-yl)-[2-(trifluoromethyl)cyclohexyl]methyl]ethanamine
CID 105189747
N-[(1-methoxycyclohexyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]ethanamine
CID 114661820
N-[(3,5-dimethylthiophen-2-yl)-(2-methyloxolan-2-yl)methyl]ethanamine
CID 81156806
N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine
CID 114658946

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine (CID 114658262) is N-[(4-bromo-1-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine is CCNC(c1c(Br)cnn1C)C1(C)CCCO1.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine?
The InChIKey is RBQGINMWWRDQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-4-14-11(12(2)6-5-7-17-12)10-9(13)8-15-16(10)3/h8,11,14H,4-7H2,1-3H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine?
N-[(4-bromo-1-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine has a molecular weight of 302.22 g/mol, XLogP of 2.40, 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-methylpyrazol-5-yl)-(2-methyloxolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 114658262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).