(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine

C21H24ClN3 — CID 27655607

IUPAC(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
SMILESCc1nn(Cc2ccccc2)c(C)c1CN[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3/c1-15(19-9-11-20(22)12-10-19)23-13-21-16(2)24-25(17(21)3)14-18-7-5-4-6-8-18/h4-12,15,23H,13-14H2,1-3H3/t15-/m1/s1
InChIKeyOLGIOGQAKIOFOF-OAHLLOKOSA-N
MW353.90 g/mol
LogP5.05
Rot. Bonds6

About (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine

(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine (PubChem CID 27655607) has the molecular formula C21H24ClN3 and a molecular weight of 353.90 g/mol. Its IUPAC name is (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
PubChem CID27655607
Molecular FormulaC21H24ClN3
Molecular Weight353.90 g/mol
Exact Mass353.17
IUPAC Name(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
SMILESCc1nn(Cc2ccccc2)c(C)c1CN[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3/c1-15(19-9-11-20(22)12-10-19)23-13-21-16(2)24-25(17(21)3)14-18-7-5-4-6-8-18/h4-12,15,23H,13-14H2,1-3H3/t15-/m1/s1
InChIKeyOLGIOGQAKIOFOF-OAHLLOKOSA-N
XLogP5.05
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.90
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 27655528
(1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 27655015
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dimethylpyrimidin-5-yl)ethanamine
CID 75513137
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[1-(4-ethylphenyl)ethylamino]acetamide
CID 112805090
3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-4-methylpentan-1-ol
CID 111469187
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 24504416
3-acetamido-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)propanamide
CID 55428569
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285
N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 115983311
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
N-[[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 43647830
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 114851493

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine?
The IUPAC name of (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine (CID 27655607) is (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine.
What is the SMILES notation for (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine?
The canonical SMILES for (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine is Cc1nn(Cc2ccccc2)c(C)c1CN[C@H](C)c1ccc(Cl)cc1.
What is the InChIKey of (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine?
The InChIKey is OLGIOGQAKIOFOF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24ClN3/c1-15(19-9-11-20(22)12-10-19)23-13-21-16(2)24-25(17(21)3)14-18-7-5-4-6-8-18/h4-12,15,23H,13-14H2,1-3H3/t15-/m1/s1.
What are the key properties of (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine?
(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine has a molecular weight of 353.90 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine is sourced from PubChem (CID 27655607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).