N-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide

C15H16Cl2N4O4 — CID 2239302

IUPACN-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C15H16Cl2N4O4/c1-9-14(17)15(21(23)24)19-20(9)7-3-4-13(22)18-11-8-10(16)5-6-12(11)25-2/h5-6,8H,3-4,7H2,1-2H3,(H,18,22)
InChIKeyGQGXEOGHQQIXOW-UHFFFAOYSA-N
MW387.22 g/mol
LogP3.83
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide

N-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 2239302) has the molecular formula C15H16Cl2N4O4 and a molecular weight of 387.22 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID2239302
Molecular FormulaC15H16Cl2N4O4
Molecular Weight387.22 g/mol
Exact Mass386.05
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C15H16Cl2N4O4/c1-9-14(17)15(21(23)24)19-20(9)7-3-4-13(22)18-11-8-10(16)5-6-12(11)25-2/h5-6,8H,3-4,7H2,1-2H3,(H,18,22)
InChIKeyGQGXEOGHQQIXOW-UHFFFAOYSA-N
XLogP3.83
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide (CID 2239302) is N-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide is COc1ccc(Cl)cc1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is GQGXEOGHQQIXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O4/c1-9-14(17)15(21(23)24)19-20(9)7-3-4-13(22)18-11-8-10(16)5-6-12(11)25-2/h5-6,8H,3-4,7H2,1-2H3,(H,18,22).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 387.22 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 2239302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).