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

C16H22ClN3 — CID 79225656

IUPAC3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
SMILESCNCCCc1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C16H22ClN3/c1-12-15(8-6-10-18-3)13(2)20(19-12)11-14-7-4-5-9-16(14)17/h4-5,7,9,18H,6,8,10-11H2,1-3H3
InChIKeySVAIGAMNCOONDS-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.35
Rot. Bonds6

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

3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine (PubChem CID 79225656) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
PubChem CID79225656
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
SMILESCNCCCc1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C16H22ClN3/c1-12-15(8-6-10-18-3)13(2)20(19-12)11-14-7-4-5-9-16(14)17/h4-5,7,9,18H,6,8,10-11H2,1-3H3
InChIKeySVAIGAMNCOONDS-UHFFFAOYSA-N
XLogP3.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2,5-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 65315793
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine
CID 119112522
N-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]methanesulfonamide
CID 49463724
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-methylcyclopropan-1-amine
CID 119122258
[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methanol
CID 16769903
3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
CID 79224763
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine
CID 120847482
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
CID 63276635
1-[(2-chlorophenyl)methyl]-N-(3-hydroxypropyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798305
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
2-[(2-chlorophenyl)methyl]-4,5-dimethylpyrazol-3-amine
CID 63276587

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine (CID 79225656) is 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine is CNCCCc1c(C)nn(Cc2ccccc2Cl)c1C.
What is the InChIKey of 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine?
The InChIKey is SVAIGAMNCOONDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-12-15(8-6-10-18-3)13(2)20(19-12)11-14-7-4-5-9-16(14)17/h4-5,7,9,18H,6,8,10-11H2,1-3H3.
What are the key properties of 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine?
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine has a molecular weight of 291.83 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 79225656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).