N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide

C20H17ClF2N4O4 — CID 19539427

IUPACN-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
SMILESCc1cc(C(F)F)nn1C(C)C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H17ClF2N4O4/c1-11-7-18(19(22)23)25-26(11)12(2)20(28)24-14-8-15(27(29)30)10-17(9-14)31-16-5-3-13(21)4-6-16/h3-10,12,19H,1-2H3,(H,24,28)
InChIKeyRCAPOGKHIIKRLM-UHFFFAOYSA-N
MW450.83 g/mol
LogP5.68
Rot. Bonds7

About N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide

N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide (PubChem CID 19539427) has the molecular formula C20H17ClF2N4O4 and a molecular weight of 450.83 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
PubChem CID19539427
Molecular FormulaC20H17ClF2N4O4
Molecular Weight450.83 g/mol
Exact Mass450.09
IUPAC NameN-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
SMILESCc1cc(C(F)F)nn1C(C)C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H17ClF2N4O4/c1-11-7-18(19(22)23)25-26(11)12(2)20(28)24-14-8-15(27(29)30)10-17(9-14)31-16-5-3-13(21)4-6-16/h3-10,12,19H,1-2H3,(H,24,28)
InChIKeyRCAPOGKHIIKRLM-UHFFFAOYSA-N
XLogP5.68
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.83
LogP ≤ 55.68
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

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539444
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide
CID 19531909
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538951
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]propanamide
CID 19531915
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19535905
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide
CID 19532816
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(5-methylpyrazol-1-yl)propanamide
CID 19537287
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19535784
N-(4-acetamidophenyl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539324
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19531914
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
CID 19519455
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19534140

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide?
The IUPAC name of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide (CID 19539427) is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide.
What is the SMILES notation for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide?
The canonical SMILES for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide is Cc1cc(C(F)F)nn1C(C)C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide?
The InChIKey is RCAPOGKHIIKRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O4/c1-11-7-18(19(22)23)25-26(11)12(2)20(28)24-14-8-15(27(29)30)10-17(9-14)31-16-5-3-13(21)4-6-16/h3-10,12,19H,1-2H3,(H,24,28).
What are the key properties of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide?
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide has a molecular weight of 450.83 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide is sourced from PubChem (CID 19539427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).