N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

C19H18N4O4 — CID 55538779

IUPACN-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O4/c24-18(20-15-6-8-16(9-7-15)23(26)27)10-11-19(25)22-13-12-17(21-22)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,24)
InChIKeyBRXUZWRUDAOFIE-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.95
Rot. Bonds6

About N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (PubChem CID 55538779) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
PubChem CID55538779
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC NameN-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O4/c24-18(20-15-6-8-16(9-7-15)23(26)27)10-11-19(25)22-13-12-17(21-22)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,24)
InChIKeyBRXUZWRUDAOFIE-UHFFFAOYSA-N
XLogP2.95
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-anilinophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18292961
N-cyclohexyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18108648
4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide
CID 7378463
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2-propoxyphenyl)butanamide
CID 30236494
N-[2-(diethylamino)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55346332
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55540978
N-[4-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 55538469
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide
CID 26075000
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide
CID 3499855

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The IUPAC name of N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (CID 55538779) is N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.
What is the SMILES notation for N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The canonical SMILES for N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The InChIKey is BRXUZWRUDAOFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c24-18(20-15-6-8-16(9-7-15)23(26)27)10-11-19(25)22-13-12-17(21-22)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,24).
What are the key properties of N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide has a molecular weight of 366.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is sourced from PubChem (CID 55538779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).