3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride

C17H24ClN5O3 — CID 120611234

IUPAC3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride
SMILESCOCCNC(=O)Cn1cc(NC(=O)CCc2ccccc2N)cn1.Cl
InChIInChI=1S/C17H23N5O3.ClH/c1-25-9-8-19-17(24)12-22-11-14(10-20-22)21-16(23)7-6-13-4-2-3-5-15(13)18;/h2-5,10-11H,6-9,12,18H2,1H3,(H,19,24)(H,21,23);1H
InChIKeyLSIWGWDFYQNELA-UHFFFAOYSA-N
MW381.86 g/mol
LogP1.22
Rot. Bonds9

About 3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride

3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride (PubChem CID 120611234) has the molecular formula C17H24ClN5O3 and a molecular weight of 381.86 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride
PubChem CID120611234
Molecular FormulaC17H24ClN5O3
Molecular Weight381.86 g/mol
Exact Mass381.16
IUPAC Name3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride
SMILESCOCCNC(=O)Cn1cc(NC(=O)CCc2ccccc2N)cn1.Cl
InChIInChI=1S/C17H23N5O3.ClH/c1-25-9-8-19-17(24)12-22-11-14(10-20-22)21-16(23)7-6-13-4-2-3-5-15(13)18;/h2-5,10-11H,6-9,12,18H2,1H3,(H,19,24)(H,21,23);1H
InChIKeyLSIWGWDFYQNELA-UHFFFAOYSA-N
XLogP1.22
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride (CID 120611234) is 3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride is COCCNC(=O)Cn1cc(NC(=O)CCc2ccccc2N)cn1.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride?
The InChIKey is LSIWGWDFYQNELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3.ClH/c1-25-9-8-19-17(24)12-22-11-14(10-20-22)21-16(23)7-6-13-4-2-3-5-15(13)18;/h2-5,10-11H,6-9,12,18H2,1H3,(H,19,24)(H,21,23);1H.
What are the key properties of 3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride?
3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride has a molecular weight of 381.86 g/mol, XLogP of 1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]propanamide;hydrochloride is sourced from PubChem (CID 120611234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).