N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine

C16H22ClN3 — CID 107561653

IUPACN-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Cl)c1)c1cc(C)nn1C
InChIInChI=1S/C16H22ClN3/c1-5-8-18-16(15-9-12(3)19-20(15)4)13-7-6-11(2)14(17)10-13/h6-7,9-10,16,18H,5,8H2,1-4H3
InChIKeyQSMHEUQYPYEYGQ-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.78
Rot. Bonds5

About N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine

N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 107561653) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID107561653
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC NameN-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(Cl)c1)c1cc(C)nn1C
InChIInChI=1S/C16H22ClN3/c1-5-8-18-16(15-9-12(3)19-20(15)4)13-7-6-11(2)14(17)10-13/h6-7,9-10,16,18H,5,8H2,1-4H3
InChIKeyQSMHEUQYPYEYGQ-UHFFFAOYSA-N
XLogP3.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 107561717
N-[(2,5-dimethylpyrazol-3-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 105144407
(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methanol
CID 107562168
N-[(2,5-dimethylpyrazol-3-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 105148161
N-[(3-chloro-4-methylphenyl)-(3-methylimidazol-4-yl)methyl]ethanamine
CID 107560646
N-[(3-chloro-4-methylphenyl)-(5-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105022789
N-[1-(3,4-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine
CID 81494950
N-[(3-chloro-4-methylphenyl)-(6-methoxypyrimidin-4-yl)methyl]propan-1-amine
CID 107560806
N-[(3,4-dichlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 43497580
N-[(3-bromo-4-methylphenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 81457977
N-[(3-chloro-4-methylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 107560858
N-[(2-chlorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 105099548

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine (CID 107561653) is N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(C)c(Cl)c1)c1cc(C)nn1C.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is QSMHEUQYPYEYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-5-8-18-16(15-9-12(3)19-20(15)4)13-7-6-11(2)14(17)10-13/h6-7,9-10,16,18H,5,8H2,1-4H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine?
N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 291.83 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107561653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).