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

C20H24N6O3 — CID 19337976

IUPACN-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)CCn3nc([N+](=O)[O-])cc3C)c2C)cc1
InChIInChI=1S/C20H24N6O3/c1-13-5-7-17(8-6-13)12-25-16(4)20(15(3)22-25)21-19(27)9-10-24-14(2)11-18(23-24)26(28)29/h5-8,11H,9-10,12H2,1-4H3,(H,21,27)
InChIKeyQLVXYEGJXRLPHL-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.30
Rot. Bonds7

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

N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19337976) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19337976
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC NameN-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)CCn3nc([N+](=O)[O-])cc3C)c2C)cc1
InChIInChI=1S/C20H24N6O3/c1-13-5-7-17(8-6-13)12-25-16(4)20(15(3)22-25)21-19(27)9-10-24-14(2)11-18(23-24)26(28)29/h5-8,11H,9-10,12H2,1-4H3,(H,21,27)
InChIKeyQLVXYEGJXRLPHL-UHFFFAOYSA-N
XLogP3.30
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.30
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-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541691
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541874
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19338085
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19337878
3-(5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297154
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-phenylpropanamide
CID 19337840
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
CID 17088718
4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19583503
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541940
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 24672665
1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid
CID 840107

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19337976) is N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1ccc(Cn2nc(C)c(NC(=O)CCn3nc([N+](=O)[O-])cc3C)c2C)cc1.
What is the InChIKey of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is QLVXYEGJXRLPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-13-5-7-17(8-6-13)12-25-16(4)20(15(3)22-25)21-19(27)9-10-24-14(2)11-18(23-24)26(28)29/h5-8,11H,9-10,12H2,1-4H3,(H,21,27).
What are the key properties of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 396.45 g/mol, XLogP of 3.30, 7 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-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19337976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).