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

C18H18Cl2N6O3 — CID 19337279

IUPACN-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
SMILESCc1cc(NC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N6O3/c1-11-6-16(23-24(11)9-12-4-5-13(19)7-15(12)20)22-17(27)18(2,3)25-10-14(8-21-25)26(28)29/h4-8,10H,9H2,1-3H3,(H,22,23,27)
InChIKeyNHPBTKUGMBZEBP-UHFFFAOYSA-N
MW437.29 g/mol
LogP4.03
Rot. Bonds6

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

N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19337279) has the molecular formula C18H18Cl2N6O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
PubChem CID19337279
Molecular FormulaC18H18Cl2N6O3
Molecular Weight437.29 g/mol
Exact Mass436.08
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
SMILESCc1cc(NC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N6O3/c1-11-6-16(23-24(11)9-12-4-5-13(19)7-15(12)20)22-17(27)18(2,3)25-10-14(8-21-25)26(28)29/h4-8,10H,9H2,1-3H3,(H,22,23,27)
InChIKeyNHPBTKUGMBZEBP-UHFFFAOYSA-N
XLogP4.03
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.03
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-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494971
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19403578
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19337383
(E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19337108
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19337215
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19337178
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide
CID 19337382
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-ethylbutanamide
CID 19337125
3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19337226
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 19337185
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442615
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 19335373

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide (CID 19337279) is N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide is Cc1cc(NC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)nn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is NHPBTKUGMBZEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O3/c1-11-6-16(23-24(11)9-12-4-5-13(19)7-15(12)20)22-17(27)18(2,3)25-10-14(8-21-25)26(28)29/h4-8,10H,9H2,1-3H3,(H,22,23,27).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 437.29 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19337279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).