N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide

C20H20N4O4 — CID 19569914

IUPACN-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide
SMILESCc1ccccc1Oc1cc(NC(=O)CCn2nccc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O4/c1-14-5-3-4-6-19(14)28-18-12-16(11-17(13-18)24(26)27)22-20(25)8-10-23-15(2)7-9-21-23/h3-7,9,11-13H,8,10H2,1-2H3,(H,22,25)
InChIKeyPJDRRQYZJGYQFZ-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.23
Rot. Bonds7

About N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide

N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide (PubChem CID 19569914) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide
PubChem CID19569914
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide
SMILESCc1ccccc1Oc1cc(NC(=O)CCn2nccc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O4/c1-14-5-3-4-6-19(14)28-18-12-16(11-17(13-18)24(26)27)22-20(25)8-10-23-15(2)7-9-21-23/h3-7,9,11-13H,8,10H2,1-2H3,(H,22,25)
InChIKeyPJDRRQYZJGYQFZ-UHFFFAOYSA-N
XLogP4.23
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.23
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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Related Compounds

3-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19541820
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19522853
3-(5-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19570036
3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19539558
2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19521318
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 19557539
2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492193
3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19541613
2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19481322
1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid
CID 19498633
3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490135
2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485642

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide (CID 19569914) is N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide is Cc1ccccc1Oc1cc(NC(=O)CCn2nccc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide?
The InChIKey is PJDRRQYZJGYQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-14-5-3-4-6-19(14)28-18-12-16(11-17(13-18)24(26)27)22-20(25)8-10-23-15(2)7-9-21-23/h3-7,9,11-13H,8,10H2,1-2H3,(H,22,25).
What are the key properties of N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide?
N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide has a molecular weight of 380.40 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19569914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).