N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide

C19H18N4O4 — CID 2714713

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O4/c1-13-19(14(2)22(21-13)15-6-4-3-5-7-15)20-18(24)12-27-17-10-8-16(9-11-17)23(25)26/h3-11H,12H2,1-2H3,(H,20,24)
InChIKeyFIBBDNKLFXMMKJ-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.41
Rot. Bonds6

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide (PubChem CID 2714713) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide
PubChem CID2714713
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N4O4/c1-13-19(14(2)22(21-13)15-6-4-3-5-7-15)20-18(24)12-27-17-10-8-16(9-11-17)23(25)26/h3-11H,12H2,1-2H3,(H,20,24)
InChIKeyFIBBDNKLFXMMKJ-UHFFFAOYSA-N
XLogP3.41
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.41
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-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide (CID 2714713) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide?
The InChIKey is FIBBDNKLFXMMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-13-19(14(2)22(21-13)15-6-4-3-5-7-15)20-18(24)12-27-17-10-8-16(9-11-17)23(25)26/h3-11H,12H2,1-2H3,(H,20,24).
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide has a molecular weight of 366.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 2714713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).