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

C19H20Cl2N6O3 — CID 19393170

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(C)n(Cc2ccc(Cl)c(Cl)c2)n1)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C19H20Cl2N6O3/c1-4-16(26-12(3)8-18(24-26)27(29)30)19(28)22-17-7-11(2)25(23-17)10-13-5-6-14(20)15(21)9-13/h5-9,16H,4,10H2,1-3H3,(H,22,23,28)
InChIKeyDFGDTTUJDUWQPF-UHFFFAOYSA-N
MW451.31 g/mol
LogP4.55
Rot. Bonds7

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

N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 19393170) has the molecular formula C19H20Cl2N6O3 and a molecular weight of 451.31 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID19393170
Molecular FormulaC19H20Cl2N6O3
Molecular Weight451.31 g/mol
Exact Mass450.10
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(C)n(Cc2ccc(Cl)c(Cl)c2)n1)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C19H20Cl2N6O3/c1-4-16(26-12(3)8-18(24-26)27(29)30)19(28)22-17-7-11(2)25(23-17)10-13-5-6-14(20)15(21)9-13/h5-9,16H,4,10H2,1-3H3,(H,22,23,28)
InChIKeyDFGDTTUJDUWQPF-UHFFFAOYSA-N
XLogP4.55
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 54.55
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

(2S)-2-(5-methyl-3-nitropyrazol-1-yl)butanehydrazide
CID 7026070
1-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19405610
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553522
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19395697
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19392903
N-(1-ethyl-5-methylpyrazol-4-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553584
N-(2-fluoro-5-methylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553458
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 19393072
ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate
CID 2988319
N-[2-(diethylamino)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553643
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19393020
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]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 19393170) is N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1cc(C)n(Cc2ccc(Cl)c(Cl)c2)n1)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is DFGDTTUJDUWQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O3/c1-4-16(26-12(3)8-18(24-26)27(29)30)19(28)22-17-7-11(2)25(23-17)10-13-5-6-14(20)15(21)9-13/h5-9,16H,4,10H2,1-3H3,(H,22,23,28).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 451.31 g/mol, XLogP of 4.55, 7 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]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19393170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).