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

C14H15ClN4O4 — CID 5054320

IUPACN-(5-chloro-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C14H15ClN4O4/c1-9-7-13(19(22)23)17-18(9)6-2-3-14(21)16-11-8-10(15)4-5-12(11)20/h4-5,7-8,20H,2-3,6H2,1H3,(H,16,21)
InChIKeyKDGNHRGZTVXCNE-UHFFFAOYSA-N
MW338.75 g/mol
LogP2.88
Rot. Bonds6

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

N-(5-chloro-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 5054320) has the molecular formula C14H15ClN4O4 and a molecular weight of 338.75 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID5054320
Molecular FormulaC14H15ClN4O4
Molecular Weight338.75 g/mol
Exact Mass338.08
IUPAC NameN-(5-chloro-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C14H15ClN4O4/c1-9-7-13(19(22)23)17-18(9)6-2-3-14(21)16-11-8-10(15)4-5-12(11)20/h4-5,7-8,20H,2-3,6H2,1H3,(H,16,21)
InChIKeyKDGNHRGZTVXCNE-UHFFFAOYSA-N
XLogP2.88
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 52.88
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-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 5054320) is N-(5-chloro-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Cl)ccc1O.
What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is KDGNHRGZTVXCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O4/c1-9-7-13(19(22)23)17-18(9)6-2-3-14(21)16-11-8-10(15)4-5-12(11)20/h4-5,7-8,20H,2-3,6H2,1H3,(H,16,21).
What are the key properties of N-(5-chloro-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(5-chloro-2-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 338.75 g/mol, XLogP of 2.88, 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-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 5054320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).