1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine

C12H22ClN3O — CID 114649102

IUPAC1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine
SMILESCCCOCC(NC)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C12H22ClN3O/c1-5-6-17-8-11(14-4)12-10(13)7-15-16(12)9(2)3/h7,9,11,14H,5-6,8H2,1-4H3
InChIKeySXLOORSILQVWPU-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.80
Rot. Bonds7

About 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine (PubChem CID 114649102) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine
PubChem CID114649102
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine
SMILESCCCOCC(NC)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C12H22ClN3O/c1-5-6-17-8-11(14-4)12-10(13)7-15-16(12)9(2)3/h7,9,11,14H,5-6,8H2,1-4H3
InChIKeySXLOORSILQVWPU-UHFFFAOYSA-N
XLogP2.80
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propan-2-yloxyethanamine
CID 105183622
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 105183643
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
CID 103150042
[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-ethoxypropyl]hydrazine
CID 105336873
2-(2-chlorophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine
CID 114649031
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-propan-2-ylpentan-1-amine
CID 114657485
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-methylbutan-1-ol
CID 114635180
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-ethoxyethanamine
CID 114655949
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-propylpentan-1-amine
CID 114657470
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine
CID 105183735
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3,3-dimethyl-N-propylbutan-1-amine
CID 114651928
N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine
CID 114653705

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine?
The IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine (CID 114649102) is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine.
What is the SMILES notation for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine?
The canonical SMILES for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine is CCCOCC(NC)c1c(Cl)cnn1C(C)C.
What is the InChIKey of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine?
The InChIKey is SXLOORSILQVWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O/c1-5-6-17-8-11(14-4)12-10(13)7-15-16(12)9(2)3/h7,9,11,14H,5-6,8H2,1-4H3.
What are the key properties of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine?
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine has a molecular weight of 259.78 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propoxyethanamine is sourced from PubChem (CID 114649102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).