N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide

C18H18Cl2N6O3 — CID 19395697

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cnn(Cc2c(Cl)cccc2Cl)c1)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C18H18Cl2N6O3/c1-3-16(25-11(2)7-17(23-25)26(28)29)18(27)22-12-8-21-24(9-12)10-13-14(19)5-4-6-15(13)20/h4-9,16H,3,10H2,1-2H3,(H,22,27)
InChIKeyUAMBRHMMFGDWFC-UHFFFAOYSA-N
MW437.29 g/mol
LogP4.24
Rot. Bonds7

About N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 19395697) has the molecular formula C18H18Cl2N6O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID19395697
Molecular FormulaC18H18Cl2N6O3
Molecular Weight437.29 g/mol
Exact Mass436.08
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cnn(Cc2c(Cl)cccc2Cl)c1)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C18H18Cl2N6O3/c1-3-16(25-11(2)7-17(23-25)26(28)29)18(27)22-12-8-21-24(9-12)10-13-14(19)5-4-6-15(13)20/h4-9,16H,3,10H2,1-2H3,(H,22,27)
InChIKeyUAMBRHMMFGDWFC-UHFFFAOYSA-N
XLogP4.24
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.24
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-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19395579
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553617
2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19538883
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553522
N-(1-ethyl-5-methylpyrazol-4-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553584
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19393170
(2S)-2-(5-methyl-3-nitropyrazol-1-yl)butanehydrazide
CID 7026070
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19395536
1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19553609
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
CID 19553811
N-(3-methoxypropyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553640
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553602

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 19395697) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1cnn(Cc2c(Cl)cccc2Cl)c1)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is UAMBRHMMFGDWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O3/c1-3-16(25-11(2)7-17(23-25)26(28)29)18(27)22-12-8-21-24(9-12)10-13-14(19)5-4-6-15(13)20/h4-9,16H,3,10H2,1-2H3,(H,22,27).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 437.29 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19395697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).