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

C14H16N4O4 — CID 2235294

IUPACN-(3-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cccc(O)c1
InChIInChI=1S/C14H16N4O4/c1-10-8-13(18(21)22)16-17(10)7-3-6-14(20)15-11-4-2-5-12(19)9-11/h2,4-5,8-9,19H,3,6-7H2,1H3,(H,15,20)
InChIKeyRCDCKHLTHOTARQ-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.22
Rot. Bonds6

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

N-(3-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 2235294) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-(3-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(3-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID2235294
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC NameN-(3-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cccc(O)c1
InChIInChI=1S/C14H16N4O4/c1-10-8-13(18(21)22)16-17(10)7-3-6-14(20)15-11-4-2-5-12(19)9-11/h2,4-5,8-9,19H,3,6-7H2,1H3,(H,15,20)
InChIKeyRCDCKHLTHOTARQ-UHFFFAOYSA-N
XLogP2.22
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
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-(3-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(3-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 2235294) is N-(3-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(3-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(3-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cccc(O)c1.
What is the InChIKey of N-(3-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is RCDCKHLTHOTARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-10-8-13(18(21)22)16-17(10)7-3-6-14(20)15-11-4-2-5-12(19)9-11/h2,4-5,8-9,19H,3,6-7H2,1H3,(H,15,20).
What are the key properties of N-(3-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(3-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 304.31 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 2235294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).