2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine

C11H18ClN3 — CID 115891116

IUPAC2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine
SMILESC=C(Cl)CNC(C)c1c(C)nn(C)c1C
InChIInChI=1S/C11H18ClN3/c1-7(12)6-13-8(2)11-9(3)14-15(5)10(11)4/h8,13H,1,6H2,2-5H3
InChIKeyLHAJEHAKKFPSME-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.44
Rot. Bonds4

About 2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine

2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine (PubChem CID 115891116) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine
PubChem CID115891116
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine
SMILESC=C(Cl)CNC(C)c1c(C)nn(C)c1C
InChIInChI=1S/C11H18ClN3/c1-7(12)6-13-8(2)11-9(3)14-15(5)10(11)4/h8,13H,1,6H2,2-5H3
InChIKeyLHAJEHAKKFPSME-UHFFFAOYSA-N
XLogP2.44
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pentan-2-ol
CID 107270383
2-methyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine
CID 62692855
N-[2-[2-(dimethylamino)ethoxy]ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 107094110
3-ethyl-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pentan-2-ol
CID 103783108
2,2-dimethyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]butan-1-amine
CID 103460633
2-hydroxy-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]propanamide
CID 114153544
2-methyl-2-methylsulfanyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115726066
N-[2-(cyclopropylmethoxy)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 103782851
N-[(2,2-dimethylcyclopropyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 113348518
N-(2-bromoprop-2-enyl)-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
CID 115717343
[1-[[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methyl]cyclohexyl]methanol
CID 115892930
4-[[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methyl]oxan-4-ol
CID 81131016

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine (CID 115891116) is 2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine is C=C(Cl)CNC(C)c1c(C)nn(C)c1C.
What is the InChIKey of 2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine?
The InChIKey is LHAJEHAKKFPSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-7(12)6-13-8(2)11-9(3)14-15(5)10(11)4/h8,13H,1,6H2,2-5H3.
What are the key properties of 2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine?
2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine has a molecular weight of 227.74 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 115891116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).