N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride

C14H17ClN4O3 — CID 171156835

IUPACN-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
SMILESCC1=NNC(=O)C1CCC(=O)NN=Cc1cccc(O)c1.Cl
InChIInChI=1S/C14H16N4O3.ClH/c1-9-12(14(21)18-16-9)5-6-13(20)17-15-8-10-3-2-4-11(19)7-10;/h2-4,7-8,12,19H,5-6H2,1H3,(H,17,20)(H,18,21);1H
InChIKeyPTMSUZMKSTVVOU-UHFFFAOYSA-N
MW324.77 g/mol
LogP1.17
Rot. Bonds5

About N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride

N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride (PubChem CID 171156835) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
PubChem CID171156835
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC NameN-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
SMILESCC1=NNC(=O)C1CCC(=O)NN=Cc1cccc(O)c1.Cl
InChIInChI=1S/C14H16N4O3.ClH/c1-9-12(14(21)18-16-9)5-6-13(20)17-15-8-10-3-2-4-11(19)7-10;/h2-4,7-8,12,19H,5-6H2,1H3,(H,17,20)(H,18,21);1H
InChIKeyPTMSUZMKSTVVOU-UHFFFAOYSA-N
XLogP1.17
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]propanamide
CID 6048866
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 136780667
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide
CID 98296708
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
CID 6303742
N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98095234
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5405345
N-[(Z)-(2-chlorophenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98451807
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 5402676
[2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate
CID 98096939
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide
CID 2868442
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 5019917
N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 129437702

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride?
The IUPAC name of N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride (CID 171156835) is N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride.
What is the SMILES notation for N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride?
The canonical SMILES for N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride is CC1=NNC(=O)C1CCC(=O)NN=Cc1cccc(O)c1.Cl.
What is the InChIKey of N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride?
The InChIKey is PTMSUZMKSTVVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3.ClH/c1-9-12(14(21)18-16-9)5-6-13(20)17-15-8-10-3-2-4-11(19)7-10;/h2-4,7-8,12,19H,5-6H2,1H3,(H,17,20)(H,18,21);1H.
What are the key properties of N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride?
N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride has a molecular weight of 324.77 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride is sourced from PubChem (CID 171156835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).