N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine

C17H23ClN4 — CID 120847482

IUPACN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C1CNC1
InChIInChI=1S/C17H23ClN4/c1-12-16(11-21(3)15-8-19-9-15)13(2)22(20-12)10-14-6-4-5-7-17(14)18/h4-7,15,19H,8-11H2,1-3H3
InChIKeyNRAICOKKEGQXIA-UHFFFAOYSA-N
MW318.85 g/mol
LogP2.61
Rot. Bonds5

About N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine

N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine (PubChem CID 120847482) has the molecular formula C17H23ClN4 and a molecular weight of 318.85 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine
PubChem CID120847482
Molecular FormulaC17H23ClN4
Molecular Weight318.85 g/mol
Exact Mass318.16
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C1CNC1
InChIInChI=1S/C17H23ClN4/c1-12-16(11-21(3)15-8-19-9-15)13(2)22(20-12)10-14-6-4-5-7-17(14)18/h4-7,15,19H,8-11H2,1-3H3
InChIKeyNRAICOKKEGQXIA-UHFFFAOYSA-N
XLogP2.61
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-methylcyclopropan-1-amine
CID 119122258
2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione
CID 24505374
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 30212377
3-chloro-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzenesulfonamide
CID 39795407
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 79225656
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 31325968
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 35890979
1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968413
3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide
CID 39973496
ethyl 6-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33135665
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 31325871
2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
CID 120908560

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine (CID 120847482) is N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine is Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C1CNC1.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine?
The InChIKey is NRAICOKKEGQXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4/c1-12-16(11-21(3)15-8-19-9-15)13(2)22(20-12)10-14-6-4-5-7-17(14)18/h4-7,15,19H,8-11H2,1-3H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine?
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine has a molecular weight of 318.85 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine is sourced from PubChem (CID 120847482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).