1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one

C23H26N6O3 — CID 5024252

IUPAC1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H26N6O3/c1-17-22(23(30)28(26(17)3)19-7-5-4-6-8-19)24-16-18-9-10-20(21(15-18)29(31)32)27-13-11-25(2)12-14-27/h4-10,15-16H,11-14H2,1-3H3/b24-16+
InChIKeyHIJYXDUBNZDGMH-LFVJCYFKSA-N
MW434.50 g/mol
LogP2.90
Rot. Bonds5

About 1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one (PubChem CID 5024252) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one
PubChem CID5024252
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H26N6O3/c1-17-22(23(30)28(26(17)3)19-7-5-4-6-8-19)24-16-18-9-10-20(21(15-18)29(31)32)27-13-11-25(2)12-14-27/h4-10,15-16H,11-14H2,1-3H3/b24-16+
InChIKeyHIJYXDUBNZDGMH-LFVJCYFKSA-N
XLogP2.90
TPSA88.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one (CID 5024252) is 1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one?
The InChIKey is HIJYXDUBNZDGMH-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-17-22(23(30)28(26(17)3)19-7-5-4-6-8-19)24-16-18-9-10-20(21(15-18)29(31)32)27-13-11-25(2)12-14-27/h4-10,15-16H,11-14H2,1-3H3/b24-16+.
What are the key properties of 1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one has a molecular weight of 434.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 5024252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).