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

C21H24Cl2N6O3 — CID 12004774

IUPACN-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C21H24Cl2N6O3/c1-12-20(14(3)28(25-12)11-16-17(22)7-5-8-18(16)23)24-19(30)9-6-10-27-15(4)21(29(31)32)13(2)26-27/h5,7-8H,6,9-11H2,1-4H3,(H,24,30)
InChIKeyQRUUKLNMJBKFEO-UHFFFAOYSA-N
MW479.37 g/mol
LogP5.00
Rot. Bonds8

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

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (PubChem CID 12004774) has the molecular formula C21H24Cl2N6O3 and a molecular weight of 479.37 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
PubChem CID12004774
Molecular FormulaC21H24Cl2N6O3
Molecular Weight479.37 g/mol
Exact Mass478.13
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C21H24Cl2N6O3/c1-12-20(14(3)28(25-12)11-16-17(22)7-5-8-18(16)23)24-19(30)9-6-10-27-15(4)21(29(31)32)13(2)26-27/h5,7-8H,6,9-11H2,1-4H3,(H,24,30)
InChIKeyQRUUKLNMJBKFEO-UHFFFAOYSA-N
XLogP5.00
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 55.00
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (CID 12004774) is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The InChIKey is QRUUKLNMJBKFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O3/c1-12-20(14(3)28(25-12)11-16-17(22)7-5-8-18(16)23)24-19(30)9-6-10-27-15(4)21(29(31)32)13(2)26-27/h5,7-8H,6,9-11H2,1-4H3,(H,24,30).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide has a molecular weight of 479.37 g/mol, XLogP of 5.00, 8 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]-3,5-dimethylpyrazol-4-yl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 12004774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).