N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C21H19F3N4O4 — CID 19563617

IUPACN-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1ccccc1Oc1cc(NC(=O)CCn2nc(C(F)(F)F)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H19F3N4O4/c1-13-5-3-4-6-18(13)32-17-11-15(10-16(12-17)28(30)31)25-20(29)7-8-27-14(2)9-19(26-27)21(22,23)24/h3-6,9-12H,7-8H2,1-2H3,(H,25,29)
InChIKeyPNOMQSNUFLPUQE-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.25
Rot. Bonds7

About N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19563617) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID19563617
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC NameN-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1ccccc1Oc1cc(NC(=O)CCn2nc(C(F)(F)F)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H19F3N4O4/c1-13-5-3-4-6-18(13)32-17-11-15(10-16(12-17)28(30)31)25-20(29)7-8-27-14(2)9-19(26-27)21(22,23)24/h3-6,9-12H,7-8H2,1-2H3,(H,25,29)
InChIKeyPNOMQSNUFLPUQE-UHFFFAOYSA-N
XLogP5.25
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.25
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-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19563617) is N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1ccccc1Oc1cc(NC(=O)CCn2nc(C(F)(F)F)cc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is PNOMQSNUFLPUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c1-13-5-3-4-6-18(13)32-17-11-15(10-16(12-17)28(30)31)25-20(29)7-8-27-14(2)9-19(26-27)21(22,23)24/h3-6,9-12H,7-8H2,1-2H3,(H,25,29).
What are the key properties of N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 448.40 g/mol, XLogP of 5.25, 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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19563617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).