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

C20H24N6O3 — CID 19346627

IUPACN-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1cccc(Cn2nc(C)c(NC(=O)C(C)n3cc([N+](=O)[O-])c(C)n3)c2C)c1
InChIInChI=1S/C20H24N6O3/c1-12-7-6-8-17(9-12)10-24-15(4)19(14(3)23-24)21-20(27)16(5)25-11-18(26(28)29)13(2)22-25/h6-9,11,16H,10H2,1-5H3,(H,21,27)
InChIKeyBJKRILYZYYVXTM-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.47
Rot. Bonds6

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

N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19346627) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19346627
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC NameN-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1cccc(Cn2nc(C)c(NC(=O)C(C)n3cc([N+](=O)[O-])c(C)n3)c2C)c1
InChIInChI=1S/C20H24N6O3/c1-12-7-6-8-17(9-12)10-24-15(4)19(14(3)23-24)21-20(27)16(5)25-11-18(26(28)29)13(2)22-25/h6-9,11,16H,10H2,1-5H3,(H,21,27)
InChIKeyBJKRILYZYYVXTM-UHFFFAOYSA-N
XLogP3.47
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.47
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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Related Compounds

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19335833
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19411922
2-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533190
methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406763
1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506246
N-(2,6-dichlorophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533024
2-(3-methyl-4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393506
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19338603
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19404297
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19338645
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19346553
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19404257

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide (CID 19346627) is N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide is Cc1cccc(Cn2nc(C)c(NC(=O)C(C)n3cc([N+](=O)[O-])c(C)n3)c2C)c1.
What is the InChIKey of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is BJKRILYZYYVXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-12-7-6-8-17(9-12)10-24-15(4)19(14(3)23-24)21-20(27)16(5)25-11-18(26(28)29)13(2)22-25/h6-9,11,16H,10H2,1-5H3,(H,21,27).
What are the key properties of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 396.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19346627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).