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

C21H23Cl2N3 — CID 27655528

IUPAC(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
SMILESCc1nn(Cc2ccccc2)c(C)c1CN[C@H](C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H23Cl2N3/c1-14(18-9-10-20(22)21(23)11-18)24-12-19-15(2)25-26(16(19)3)13-17-7-5-4-6-8-17/h4-11,14,24H,12-13H2,1-3H3/t14-/m1/s1
InChIKeyPNGNJVMRXCZHLZ-CQSZACIVSA-N
MW388.34 g/mol
LogP5.71
Rot. Bonds6

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

(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine (PubChem CID 27655528) has the molecular formula C21H23Cl2N3 and a molecular weight of 388.34 g/mol. Its IUPAC name is (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
PubChem CID27655528
Molecular FormulaC21H23Cl2N3
Molecular Weight388.34 g/mol
Exact Mass387.13
IUPAC Name(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
SMILESCc1nn(Cc2ccccc2)c(C)c1CN[C@H](C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H23Cl2N3/c1-14(18-9-10-20(22)21(23)11-18)24-12-19-15(2)25-26(16(19)3)13-17-7-5-4-6-8-17/h4-11,14,24H,12-13H2,1-3H3/t14-/m1/s1
InChIKeyPNGNJVMRXCZHLZ-CQSZACIVSA-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
(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
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-[1-(4-ethylphenyl)ethylamino]acetamide
CID 112805090
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-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 115983311
3-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-phenylpropanamide
CID 119694415
1-(3,4-dichlorophenyl)-N-[[3-(difluoromethyl)phenyl]methyl]ethanamine
CID 115526020
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 114851493
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 31312075

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine?
The IUPAC name of (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine (CID 27655528) is (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine.
What is the SMILES notation for (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine?
The canonical SMILES for (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine is Cc1nn(Cc2ccccc2)c(C)c1CN[C@H](C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine?
The InChIKey is PNGNJVMRXCZHLZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23Cl2N3/c1-14(18-9-10-20(22)21(23)11-18)24-12-19-15(2)25-26(16(19)3)13-17-7-5-4-6-8-17/h4-11,14,24H,12-13H2,1-3H3/t14-/m1/s1.
What are the key properties of (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine?
(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-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 (1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 27655528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).