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

C17H18N6O3 — CID 2860953

IUPAC4-(3-imidazol-1-ylpropyliminomethyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCCn1ccnc1
InChIInChI=1S/C17H18N6O3/c1-13-16(11-18-7-2-9-21-10-8-19-12-21)17(24)22(20-13)14-3-5-15(6-4-14)23(25)26/h3-6,8,10-12,20H,2,7,9H2,1H3/b18-11+
InChIKeyDYFDYMHCKKCTMU-WOJGMQOQSA-N
MW354.37 g/mol
LogP2.09
Rot. Bonds7

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

4-(3-imidazol-1-ylpropyliminomethyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 2860953) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropyliminomethyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropyliminomethyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID2860953
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name4-(3-imidazol-1-ylpropyliminomethyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCCn1ccnc1
InChIInChI=1S/C17H18N6O3/c1-13-16(11-18-7-2-9-21-10-8-19-12-21)17(24)22(20-13)14-3-5-15(6-4-14)23(25)26/h3-6,8,10-12,20H,2,7,9H2,1H3/b18-11+
InChIKeyDYFDYMHCKKCTMU-WOJGMQOQSA-N
XLogP2.09
TPSA111.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.09
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylpropyliminomethyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-(3-imidazol-1-ylpropyliminomethyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 2860953) is 4-(3-imidazol-1-ylpropyliminomethyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(3-imidazol-1-ylpropyliminomethyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(3-imidazol-1-ylpropyliminomethyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCCn1ccnc1.
What is the InChIKey of 4-(3-imidazol-1-ylpropyliminomethyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is DYFDYMHCKKCTMU-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-13-16(11-18-7-2-9-21-10-8-19-12-21)17(24)22(20-13)14-3-5-15(6-4-14)23(25)26/h3-6,8,10-12,20H,2,7,9H2,1H3/b18-11+.
What are the key properties of 4-(3-imidazol-1-ylpropyliminomethyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
4-(3-imidazol-1-ylpropyliminomethyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 354.37 g/mol, XLogP of 2.09, 7 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)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 2860953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).