N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide

C18H24N4O2 — CID 6303742

IUPACN-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
SMILESCC1=NNC(=O)C1CCC(=O)N/N=C\c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H24N4O2/c1-12-15(17(24)22-20-12)9-10-16(23)21-19-11-13-5-7-14(8-6-13)18(2,3)4/h5-8,11,15H,9-10H2,1-4H3,(H,21,23)(H,22,24)/b19-11-
InChIKeyHSEHICXCSDIJIS-ODLFYWEKSA-N
MW328.42 g/mol
LogP2.34
Rot. Bonds5

About N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide

N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide (PubChem CID 6303742) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
PubChem CID6303742
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC NameN-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
SMILESCC1=NNC(=O)C1CCC(=O)N/N=C\c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H24N4O2/c1-12-15(17(24)22-20-12)9-10-16(23)21-19-11-13-5-7-14(8-6-13)18(2,3)4/h5-8,11,15H,9-10H2,1-4H3,(H,21,23)(H,22,24)/b19-11-
InChIKeyHSEHICXCSDIJIS-ODLFYWEKSA-N
XLogP2.34
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 136780667
N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
CID 171156835
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 5019917
N-[(E)-(2-fluorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98064648
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
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]propanamide
CID 6048866
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5415045
N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98095234
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide
CID 98296708
N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 129437702
N-[(E)-(4-tert-butylphenyl)methylideneamino]nonanamide
CID 6012632

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide?
The IUPAC name of N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide (CID 6303742) is N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide?
The canonical SMILES for N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide is CC1=NNC(=O)C1CCC(=O)N/N=C\c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide?
The InChIKey is HSEHICXCSDIJIS-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12-15(17(24)22-20-12)9-10-16(23)21-19-11-13-5-7-14(8-6-13)18(2,3)4/h5-8,11,15H,9-10H2,1-4H3,(H,21,23)(H,22,24)/b19-11-.
What are the key properties of N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide?
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide has a molecular weight of 328.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide is sourced from PubChem (CID 6303742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).