(1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine

C21H23Cl2N3 — CID 27655015

IUPAC(1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine
SMILESCc1nn(Cc2ccccc2)c(C)c1CN[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2N3/c1-14(19-10-9-18(22)11-21(19)23)24-12-20-15(2)25-26(16(20)3)13-17-7-5-4-6-8-17/h4-11,14,24H,12-13H2,1-3H3/t14-/m0/s1
InChIKeyJIBDICXRBKLWPY-AWEZNQCLSA-N
MW388.34 g/mol
LogP5.71
Rot. Bonds6

About (1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine

(1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine (PubChem CID 27655015) has the molecular formula C21H23Cl2N3 and a molecular weight of 388.34 g/mol. Its IUPAC name is (1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine
PubChem CID27655015
Molecular FormulaC21H23Cl2N3
Molecular Weight388.34 g/mol
Exact Mass387.13
IUPAC Name(1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine
SMILESCc1nn(Cc2ccccc2)c(C)c1CN[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2N3/c1-14(19-10-9-18(22)11-21(19)23)24-12-20-15(2)25-26(16(20)3)13-17-7-5-4-6-8-17/h4-11,14,24H,12-13H2,1-3H3/t14-/m0/s1
InChIKeyJIBDICXRBKLWPY-AWEZNQCLSA-N
XLogP5.71
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.34
LogP ≤ 55.71
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-(4-chlorophenyl)ethanamine
CID 27655607
(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 27655528
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dimethylpyrimidin-5-yl)ethanamine
CID 75513137
3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-4-methylpentan-1-ol
CID 111469187
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 114851493
(1S)-N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 11738554
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide
CID 26540851
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 24504416
1-(2,4-dichlorophenyl)-N-[(4-phenoxyphenyl)methyl]ethanamine
CID 22483117
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

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine?
The IUPAC name of (1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine (CID 27655015) is (1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine is Cc1nn(Cc2ccccc2)c(C)c1CN[C@@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of (1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine?
The InChIKey is JIBDICXRBKLWPY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23Cl2N3/c1-14(19-10-9-18(22)11-21(19)23)24-12-20-15(2)25-26(16(20)3)13-17-7-5-4-6-8-17/h4-11,14,24H,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of (1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine?
(1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine has a molecular weight of 388.34 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 27655015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).