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

C16H22ClN3O — CID 115608410

IUPAC1-(3-chlorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine
SMILESCOc1c(CNC(C)Cc2cccc(Cl)c2)c(C)nn1C
InChIInChI=1S/C16H22ClN3O/c1-11(8-13-6-5-7-14(17)9-13)18-10-15-12(2)19-20(3)16(15)21-4/h5-7,9,11,18H,8,10H2,1-4H3
InChIKeyLEJDHJHUYLMXMF-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.11
Rot. Bonds6

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

1-(3-chlorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine (PubChem CID 115608410) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine
PubChem CID115608410
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name1-(3-chlorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine
SMILESCOc1c(CNC(C)Cc2cccc(Cl)c2)c(C)nn1C
InChIInChI=1S/C16H22ClN3O/c1-11(8-13-6-5-7-14(17)9-13)18-10-15-12(2)19-20(3)16(15)21-4/h5-7,9,11,18H,8,10H2,1-4H3
InChIKeyLEJDHJHUYLMXMF-UHFFFAOYSA-N
XLogP3.11
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 104860852
4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]pentan-2-ol
CID 113381760
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-6-methylheptan-2-amine
CID 115608261
1-(3-chlorophenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 43694798
2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]propane-1,3-diol
CID 115655444
(1R)-1-(furan-2-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 104860866
3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 115909528
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 104860868
1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine
CID 63697757
(1R)-1-(2-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 104860855
(1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 52536037
1-(3-chlorophenyl)-N-[(5-methylthiophen-2-yl)methyl]propan-2-amine
CID 43694725

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine (CID 115608410) is 1-(3-chlorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine is COc1c(CNC(C)Cc2cccc(Cl)c2)c(C)nn1C.
What is the InChIKey of 1-(3-chlorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine?
The InChIKey is LEJDHJHUYLMXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-11(8-13-6-5-7-14(17)9-13)18-10-15-12(2)19-20(3)16(15)21-4/h5-7,9,11,18H,8,10H2,1-4H3.
What are the key properties of 1-(3-chlorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine?
1-(3-chlorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine has a molecular weight of 307.83 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 115608410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).