N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide

C28H45N5O — CID 46078054

IUPACN-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide
SMILESCCCCCCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)CC(C)C
InChIInChI=1S/C28H45N5O/c1-6-8-9-13-16-27(34)32(21-23(3)4)22-26-24(5)29-33(25-14-11-10-12-15-25)28(26)31-19-17-30(7-2)18-20-31/h10-12,14-15,23H,6-9,13,16-22H2,1-5H3
InChIKeyXNDXNGXUAMYNOO-UHFFFAOYSA-N
MW467.70 g/mol
LogP5.28
Rot. Bonds12

About N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide

N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide (PubChem CID 46078054) has the molecular formula C28H45N5O and a molecular weight of 467.70 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide.

Molecular Properties

Compound NameN-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide
PubChem CID46078054
Molecular FormulaC28H45N5O
Molecular Weight467.70 g/mol
Exact Mass467.36
IUPAC NameN-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide
SMILESCCCCCCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)CC(C)C
InChIInChI=1S/C28H45N5O/c1-6-8-9-13-16-27(34)32(21-23(3)4)22-26-24(5)29-33(25-14-11-10-12-15-25)28(26)31-19-17-30(7-2)18-20-31/h10-12,14-15,23H,6-9,13,16-22H2,1-5H3
InChIKeyXNDXNGXUAMYNOO-UHFFFAOYSA-N
XLogP5.28
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide?
The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide (CID 46078054) is N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide.
What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide?
The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide is CCCCCCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)CC(C)C.
What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide?
The InChIKey is XNDXNGXUAMYNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O/c1-6-8-9-13-16-27(34)32(21-23(3)4)22-26-24(5)29-33(25-14-11-10-12-15-25)28(26)31-19-17-30(7-2)18-20-31/h10-12,14-15,23H,6-9,13,16-22H2,1-5H3.
What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide?
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide has a molecular weight of 467.70 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide is sourced from PubChem (CID 46078054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).