3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine

C16H22ClN3O — CID 114664422

IUPAC3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine
SMILESCNC(CCc1c(Cl)cnn1CCOC)c1ccccc1
InChIInChI=1S/C16H22ClN3O/c1-18-15(13-6-4-3-5-7-13)8-9-16-14(17)12-19-20(16)10-11-21-2/h3-7,12,15,18H,8-11H2,1-2H3
InChIKeyPPECUZQNOZKSMY-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.08
Rot. Bonds8

About 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine

3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine (PubChem CID 114664422) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine.

Molecular Properties

Compound Name3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine
PubChem CID114664422
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine
SMILESCNC(CCc1c(Cl)cnn1CCOC)c1ccccc1
InChIInChI=1S/C16H22ClN3O/c1-18-15(13-6-4-3-5-7-13)8-9-16-14(17)12-19-20(16)10-11-21-2/h3-7,12,15,18H,8-11H2,1-2H3
InChIKeyPPECUZQNOZKSMY-UHFFFAOYSA-N
XLogP3.08
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine?
The IUPAC name of 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine (CID 114664422) is 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine.
What is the SMILES notation for 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine?
The canonical SMILES for 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine is CNC(CCc1c(Cl)cnn1CCOC)c1ccccc1.
What is the InChIKey of 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine?
The InChIKey is PPECUZQNOZKSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-18-15(13-6-4-3-5-7-13)8-9-16-14(17)12-19-20(16)10-11-21-2/h3-7,12,15,18H,8-11H2,1-2H3.
What are the key properties of 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine?
3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine has a molecular weight of 307.82 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-phenylpropan-1-amine is sourced from PubChem (CID 114664422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).