N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide

C22H24N4O4 — CID 19557539

IUPACN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)CCn3nc(C)cc3C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H24N4O4/c1-14-5-6-15(2)21(9-14)30-20-12-18(11-19(13-20)26(28)29)23-22(27)7-8-25-17(4)10-16(3)24-25/h5-6,9-13H,7-8H2,1-4H3,(H,23,27)
InChIKeyXDGHFNLKNQQEDH-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.85
Rot. Bonds7

About N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide (PubChem CID 19557539) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
PubChem CID19557539
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)CCn3nc(C)cc3C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H24N4O4/c1-14-5-6-15(2)21(9-14)30-20-12-18(11-19(13-20)26(28)29)23-22(27)7-8-25-17(4)10-16(3)24-25/h5-6,9-13H,7-8H2,1-4H3,(H,23,27)
InChIKeyXDGHFNLKNQQEDH-UHFFFAOYSA-N
XLogP4.85
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.85
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
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19516624
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19522853
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558146
N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569914
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19563604
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541811
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]propanamide
CID 19557809
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474042
2-(3,5-dimethylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19525830
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440712
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270883

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide (CID 19557539) is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide is Cc1ccc(C)c(Oc2cc(NC(=O)CCn3nc(C)cc3C)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The InChIKey is XDGHFNLKNQQEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-14-5-6-15(2)21(9-14)30-20-12-18(11-19(13-20)26(28)29)23-22(27)7-8-25-17(4)10-16(3)24-25/h5-6,9-13H,7-8H2,1-4H3,(H,23,27).
What are the key properties of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide has a molecular weight of 408.46 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19557539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).