N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide

C23H22N6O3 — CID 19538762

IUPACN-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1C(C)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H22N6O3/c1-16-13-21(29(31)32)25-28(16)17(2)23(30)24-14-19-15-27(20-11-7-4-8-12-20)26-22(19)18-9-5-3-6-10-18/h3-13,15,17H,14H2,1-2H3,(H,24,30)
InChIKeySPOPCUGJFXMAMC-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.83
Rot. Bonds7

About N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19538762) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19538762
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1C(C)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H22N6O3/c1-16-13-21(29(31)32)25-28(16)17(2)23(30)24-14-19-15-27(20-11-7-4-8-12-20)26-22(19)18-9-5-3-6-10-18/h3-13,15,17H,14H2,1-2H3,(H,24,30)
InChIKeySPOPCUGJFXMAMC-UHFFFAOYSA-N
XLogP3.83
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19538762) is N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc([N+](=O)[O-])nn1C(C)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is SPOPCUGJFXMAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-16-13-21(29(31)32)25-28(16)17(2)23(30)24-14-19-15-27(20-11-7-4-8-12-20)26-22(19)18-9-5-3-6-10-18/h3-13,15,17H,14H2,1-2H3,(H,24,30).
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 430.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19538762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).