(1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine

C16H22ClN3 — CID 81374430

IUPAC(1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
SMILESCCc1nn(C)c(CN[C@H](C)c2ccccc2C)c1Cl
InChIInChI=1S/C16H22ClN3/c1-5-14-16(17)15(20(4)19-14)10-18-12(3)13-9-7-6-8-11(13)2/h6-9,12,18H,5,10H2,1-4H3/t12-/m1/s1
InChIKeyIERDGGUHQZEGAE-GFCCVEGCSA-N
MW291.83 g/mol
LogP3.80
Rot. Bonds5

About (1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine

(1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine (PubChem CID 81374430) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is (1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
PubChem CID81374430
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name(1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
SMILESCCc1nn(C)c(CN[C@H](C)c2ccccc2C)c1Cl
InChIInChI=1S/C16H22ClN3/c1-5-14-16(17)15(20(4)19-14)10-18-12(3)13-9-7-6-8-11(13)2/h6-9,12,18H,5,10H2,1-4H3/t12-/m1/s1
InChIKeyIERDGGUHQZEGAE-GFCCVEGCSA-N
XLogP3.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81378218
(1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365053
(1R)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81375350
4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine
CID 83188403
N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 79242304
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine
CID 104998497
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 60694660
1-(2-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 103882358
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 83088818
(1R)-N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81374357
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
CID 104998590
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine
CID 82714391

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine?
The IUPAC name of (1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine (CID 81374430) is (1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine.
What is the SMILES notation for (1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine?
The canonical SMILES for (1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine is CCc1nn(C)c(CN[C@H](C)c2ccccc2C)c1Cl.
What is the InChIKey of (1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine?
The InChIKey is IERDGGUHQZEGAE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-5-14-16(17)15(20(4)19-14)10-18-12(3)13-9-7-6-8-11(13)2/h6-9,12,18H,5,10H2,1-4H3/t12-/m1/s1.
What are the key properties of (1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine?
(1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine has a molecular weight of 291.83 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine is sourced from PubChem (CID 81374430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).