N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide

C18H15ClN4O4 — CID 78891543

IUPACN-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide
SMILESO=C(CCOc1ccc([N+](=O)[O-])cc1)Nc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C18H15ClN4O4/c19-15-3-1-4-16(18(15)22-11-2-10-20-22)21-17(24)9-12-27-14-7-5-13(6-8-14)23(25)26/h1-8,10-11H,9,12H2,(H,21,24)
InChIKeyDVHZXXVPFHRWIF-UHFFFAOYSA-N
MW386.80 g/mol
LogP3.84
Rot. Bonds7

About N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide

N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide (PubChem CID 78891543) has the molecular formula C18H15ClN4O4 and a molecular weight of 386.80 g/mol. Its IUPAC name is N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide
PubChem CID78891543
Molecular FormulaC18H15ClN4O4
Molecular Weight386.80 g/mol
Exact Mass386.08
IUPAC NameN-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide
SMILESO=C(CCOc1ccc([N+](=O)[O-])cc1)Nc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C18H15ClN4O4/c19-15-3-1-4-16(18(15)22-11-2-10-20-22)21-17(24)9-12-27-14-7-5-13(6-8-14)23(25)26/h1-8,10-11H,9,12H2,(H,21,24)
InChIKeyDVHZXXVPFHRWIF-UHFFFAOYSA-N
XLogP3.84
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 53.84
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-naphthalen-1-yl-3-(4-nitrophenoxy)propanamide
CID 38741242
5-chloro-N-(3-chloro-2-pyrazol-1-ylphenyl)pentanamide
CID 60933767
N-(2-methylphenyl)-3-(4-nitrophenoxy)propanamide
CID 38770498
N-(3-chloro-2-piperidin-1-ylphenyl)-2-(4-nitrophenoxy)acetamide
CID 1252873
N-(2-chloro-4-nitrophenyl)-3-phenoxypropanamide
CID 108795459
2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569144
N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 78891540
N-(2,3-dichlorophenyl)-3-(4-fluorophenoxy)propanamide
CID 55581596
N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide
CID 86845100
N-(2-hydroxy-4-nitrophenyl)-3-phenoxypropanamide
CID 108807000
3-(4-chlorophenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 108802892
N-(3-chloro-4-methylphenyl)-3-(4-nitrophenoxy)propanamide
CID 38763807

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide?
The IUPAC name of N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide (CID 78891543) is N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide.
What is the SMILES notation for N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide?
The canonical SMILES for N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide is O=C(CCOc1ccc([N+](=O)[O-])cc1)Nc1cccc(Cl)c1-n1cccn1.
What is the InChIKey of N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide?
The InChIKey is DVHZXXVPFHRWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4/c19-15-3-1-4-16(18(15)22-11-2-10-20-22)21-17(24)9-12-27-14-7-5-13(6-8-14)23(25)26/h1-8,10-11H,9,12H2,(H,21,24).
What are the key properties of N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide?
N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide has a molecular weight of 386.80 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide is sourced from PubChem (CID 78891543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).