4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one

C19H22N6O3 — CID 3607466

IUPAC4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCCn1ccnc1
InChIInChI=1S/C19H22N6O3/c1-2-4-18-17(13-20-9-3-11-23-12-10-21-14-23)19(26)24(22-18)15-5-7-16(8-6-15)25(27)28/h5-8,10,12-14,22H,2-4,9,11H2,1H3/b20-13+
InChIKeyXPBFJGBHYCRICO-DEDYPNTBSA-N
MW382.42 g/mol
LogP2.73
Rot. Bonds9

About 4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one

4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one (PubChem CID 3607466) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
PubChem CID3607466
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCCn1ccnc1
InChIInChI=1S/C19H22N6O3/c1-2-4-18-17(13-20-9-3-11-23-12-10-21-14-23)19(26)24(22-18)15-5-7-16(8-6-15)25(27)28/h5-8,10,12-14,22H,2-4,9,11H2,1H3/b20-13+
InChIKeyXPBFJGBHYCRICO-DEDYPNTBSA-N
XLogP2.73
TPSA111.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-(1-{[3-(1H-imidazol-1-yl)propyl]amino}ethylidene)-5-methyl-2-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3-one
CID 3127110
(4Z)-2-(4-fluorophenyl)-4-(1-{[2-(1H-imidazol-4-yl)ethyl]amino}ethylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 135505431
(4Z)-2-(4-fluorophenyl)-4-({[3-(1H-imidazol-1-yl)propyl]amino}methylidene)-5-propyl-2,4-dihydro-3H-pyrazol-3-one
CID 4234710
3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide
CID 48732586
N-{3-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]phenyl}acetamide
CID 56891776
2-(4-fluorophenyl)-5-(imidazol-1-ylmethyl)-1H-pyrazol-3-one
CID 54402324
N-(3-fluoro-4-nitrophenyl)-2-(1-methylimidazol-2-yl)acetamide
CID 110474718
(4Z)-2-(4-fluorophenyl)-4-(1-{[2-(1H-imidazol-4-yl)ethyl]amino}ethylidene)-5-propyl-2,4-dihydro-3H-pyrazol-3-one
CID 135505433
2-{4-nitrophenyl}-4-({[3-(1H-imidazol-1-yl)propyl]amino}methylene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 2860953
(E)-2-cyano-3-(1-methyl-5-nitroimidazol-2-yl)-N-phenylprop-2-enamide
CID 5712937
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide
CID 24669626
1,5-dimethyl-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 56750983

Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one (CID 3607466) is 4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCCn1ccnc1.
What is the InChIKey of 4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is XPBFJGBHYCRICO-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-2-4-18-17(13-20-9-3-11-23-12-10-21-14-23)19(26)24(22-18)15-5-7-16(8-6-15)25(27)28/h5-8,10,12-14,22H,2-4,9,11H2,1H3/b20-13+.
What are the key properties of 4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one?
4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 382.42 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylpropyliminomethyl)-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 3607466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).