N-(5-chloro-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

C15H17ClN4O4 — CID 15994704

IUPACN-(5-chloro-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2cc(Cl)ccc2O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN4O4/c1-9-15(20(23)24)10(2)19(18-9)7-3-4-14(22)17-12-8-11(16)5-6-13(12)21/h5-6,8,21H,3-4,7H2,1-2H3,(H,17,22)
InChIKeyRDZIWKRNMVGXLU-UHFFFAOYSA-N
MW352.78 g/mol
LogP3.19
Rot. Bonds6

About N-(5-chloro-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

N-(5-chloro-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (PubChem CID 15994704) has the molecular formula C15H17ClN4O4 and a molecular weight of 352.78 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
PubChem CID15994704
Molecular FormulaC15H17ClN4O4
Molecular Weight352.78 g/mol
Exact Mass352.09
IUPAC NameN-(5-chloro-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2cc(Cl)ccc2O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN4O4/c1-9-15(20(23)24)10(2)19(18-9)7-3-4-14(22)17-12-8-11(16)5-6-13(12)21/h5-6,8,21H,3-4,7H2,1-2H3,(H,17,22)
InChIKeyRDZIWKRNMVGXLU-UHFFFAOYSA-N
XLogP3.19
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (CID 15994704) is N-(5-chloro-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is Cc1nn(CCCC(=O)Nc2cc(Cl)ccc2O)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The InChIKey is RDZIWKRNMVGXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O4/c1-9-15(20(23)24)10(2)19(18-9)7-3-4-14(22)17-12-8-11(16)5-6-13(12)21/h5-6,8,21H,3-4,7H2,1-2H3,(H,17,22).
What are the key properties of N-(5-chloro-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
N-(5-chloro-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide has a molecular weight of 352.78 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-hydroxyphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 15994704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).