N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide

C17H15Cl3N6O3 — CID 19551695

IUPACN-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H15Cl3N6O3/c1-2-15(25-8-11(6-21-25)26(28)29)17(27)22-16-14(20)9-24(23-16)7-10-3-4-12(18)13(19)5-10/h3-6,8-9,15H,2,7H2,1H3,(H,22,23,27)
InChIKeyATNDSKJJYBVSTO-UHFFFAOYSA-N
MW457.71 g/mol
LogP4.59
Rot. Bonds7

About N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide

N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide (PubChem CID 19551695) has the molecular formula C17H15Cl3N6O3 and a molecular weight of 457.71 g/mol. Its IUPAC name is N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
PubChem CID19551695
Molecular FormulaC17H15Cl3N6O3
Molecular Weight457.71 g/mol
Exact Mass456.03
IUPAC NameN-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H15Cl3N6O3/c1-2-15(25-8-11(6-21-25)26(28)29)17(27)22-16-14(20)9-24(23-16)7-10-3-4-12(18)13(19)5-10/h3-6,8-9,15H,2,7H2,1H3,(H,22,23,27)
InChIKeyATNDSKJJYBVSTO-UHFFFAOYSA-N
XLogP4.59
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.71
LogP ≤ 54.59
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-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19392670
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551545
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19405923
N-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551831
2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 19393588
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551684
methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate
CID 19551776
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558144
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)propanamide
CID 19537927
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19262280

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide (CID 19551695) is N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is ATNDSKJJYBVSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3N6O3/c1-2-15(25-8-11(6-21-25)26(28)29)17(27)22-16-14(20)9-24(23-16)7-10-3-4-12(18)13(19)5-10/h3-6,8-9,15H,2,7H2,1H3,(H,22,23,27).
What are the key properties of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide?
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 457.71 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19551695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).