4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one

C18H20N6O3 — CID 3127110

IUPAC4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESC/C(=N\CCCn1ccnc1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C18H20N6O3/c1-13(20-8-3-10-22-11-9-19-12-22)17-14(2)21-23(18(17)25)15-4-6-16(7-5-15)24(26)27/h4-7,9,11-12,21H,3,8,10H2,1-2H3/b20-13+
InChIKeyASNFOQRHQKUUCY-DEDYPNTBSA-N
MW368.40 g/mol
LogP2.48
Rot. Bonds7

About 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one

4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 3127110) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID3127110
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESC/C(=N\CCCn1ccnc1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C18H20N6O3/c1-13(20-8-3-10-22-11-9-19-12-22)17-14(2)21-23(18(17)25)15-4-6-16(7-5-15)24(26)27/h4-7,9,11-12,21H,3,8,10H2,1-2H3/b20-13+
InChIKeyASNFOQRHQKUUCY-DEDYPNTBSA-N
XLogP2.48
TPSA111.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.48
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-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 3127110) is 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one is C/C(=N\CCCn1ccnc1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is ASNFOQRHQKUUCY-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-13(20-8-3-10-22-11-9-19-12-22)17-14(2)21-23(18(17)25)15-4-6-16(7-5-15)24(26)27/h4-7,9,11-12,21H,3,8,10H2,1-2H3/b20-13+.
What are the key properties of 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one?
4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 368.40 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3-imidazol-1-ylpropyl)-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 3127110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).