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

C19H20Cl2N6O3 — CID 19411922

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20Cl2N6O3/c1-10-17(27(29)30)9-26(23-10)13(4)19(28)22-18-11(2)24-25(12(18)3)8-14-5-6-15(20)16(21)7-14/h5-7,9,13H,8H2,1-4H3,(H,22,28)
InChIKeyUKJLUSAFTBFTNP-UHFFFAOYSA-N
MW451.31 g/mol
LogP4.47
Rot. Bonds6

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

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19411922) has the molecular formula C19H20Cl2N6O3 and a molecular weight of 451.31 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19411922
Molecular FormulaC19H20Cl2N6O3
Molecular Weight451.31 g/mol
Exact Mass450.10
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20Cl2N6O3/c1-10-17(27(29)30)9-26(23-10)13(4)19(28)22-18-11(2)24-25(12(18)3)8-14-5-6-15(20)16(21)7-14/h5-7,9,13H,8H2,1-4H3,(H,22,28)
InChIKeyUKJLUSAFTBFTNP-UHFFFAOYSA-N
XLogP4.47
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 54.47
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-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19346627
2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19411981
methyl 2-[[3,5-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406763
N-(2,6-dichlorophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533024
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528143
2-(3-methyl-4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393506
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19412026
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide
CID 19411822
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19409753
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzamide
CID 19411783
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19338085

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide (CID 19411922) is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(C(C)C(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is UKJLUSAFTBFTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O3/c1-10-17(27(29)30)9-26(23-10)13(4)19(28)22-18-11(2)24-25(12(18)3)8-14-5-6-15(20)16(21)7-14/h5-7,9,13H,8H2,1-4H3,(H,22,28).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 451.31 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19411922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).