N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine

C25H28Cl2F3N5O3 — CID 70136830

IUPACN-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
SMILESCC(C)N(Cc1ccccc1)C(=O)C(C)(C)C.Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H23NO.C10H5Cl2F3N4O2/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13;11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21/h6-10,12H,11H2,1-5H3;1-3H,16H2
InChIKeyAIFVTIJAFADAKU-UHFFFAOYSA-N
MW574.43 g/mol
LogP7.16
Rot. Bonds5

About N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine

N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine (PubChem CID 70136830) has the molecular formula C25H28Cl2F3N5O3 and a molecular weight of 574.43 g/mol. Its IUPAC name is N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
PubChem CID70136830
Molecular FormulaC25H28Cl2F3N5O3
Molecular Weight574.43 g/mol
Exact Mass573.15
IUPAC NameN-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
SMILESCC(C)N(Cc1ccccc1)C(=O)C(C)(C)C.Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H23NO.C10H5Cl2F3N4O2/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13;11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21/h6-10,12H,11H2,1-5H3;1-3H,16H2
InChIKeyAIFVTIJAFADAKU-UHFFFAOYSA-N
XLogP7.16
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.43
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine 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-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
The IUPAC name of N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine (CID 70136830) is N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
The canonical SMILES for N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine is CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C.Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
The InChIKey is AIFVTIJAFADAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO.C10H5Cl2F3N4O2/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13;11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21/h6-10,12H,11H2,1-5H3;1-3H,16H2.
What are the key properties of N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine has a molecular weight of 574.43 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 70136830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).