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

C15H17ClN4O4 — CID 15993852

IUPACN-(5-chloro-2-methoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H17ClN4O4/c1-10-8-14(20(22)23)18-19(10)7-3-4-15(21)17-12-9-11(16)5-6-13(12)24-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,21)
InChIKeyRGHIDVCAEHGKBH-UHFFFAOYSA-N
MW352.78 g/mol
LogP3.18
Rot. Bonds7

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

N-(5-chloro-2-methoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 15993852) has the molecular formula C15H17ClN4O4 and a molecular weight of 352.78 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID15993852
Molecular FormulaC15H17ClN4O4
Molecular Weight352.78 g/mol
Exact Mass352.09
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H17ClN4O4/c1-10-8-14(20(22)23)18-19(10)7-3-4-15(21)17-12-9-11(16)5-6-13(12)24-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,21)
InChIKeyRGHIDVCAEHGKBH-UHFFFAOYSA-N
XLogP3.18
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.18
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-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 15993852) is N-(5-chloro-2-methoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is COc1ccc(Cl)cc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is RGHIDVCAEHGKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O4/c1-10-8-14(20(22)23)18-19(10)7-3-4-15(21)17-12-9-11(16)5-6-13(12)24-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,21).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(5-chloro-2-methoxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 352.78 g/mol, XLogP of 3.18, 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-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 15993852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).