N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

C18H18ClN7O6 — CID 17084687

IUPACN-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)COc2cccc(Cl)c2)n1
InChIInChI=1S/C18H18ClN7O6/c1-11-7-15(26(29)30)23-25(11)9-14-22-18(32-24-14)17(28)21-6-5-20-16(27)10-31-13-4-2-3-12(19)8-13/h2-4,7-8H,5-6,9-10H2,1H3,(H,20,27)(H,21,28)
InChIKeyOSRDBNWSIUOLBW-UHFFFAOYSA-N
MW463.84 g/mol
LogP1.11
Rot. Bonds10

About N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084687) has the molecular formula C18H18ClN7O6 and a molecular weight of 463.84 g/mol. Its IUPAC name is N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084687
Molecular FormulaC18H18ClN7O6
Molecular Weight463.84 g/mol
Exact Mass463.10
IUPAC NameN-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)COc2cccc(Cl)c2)n1
InChIInChI=1S/C18H18ClN7O6/c1-11-7-15(26(29)30)23-25(11)9-14-22-18(32-24-14)17(28)21-6-5-20-16(27)10-31-13-4-2-3-12(19)8-13/h2-4,7-8H,5-6,9-10H2,1H3,(H,20,27)(H,21,28)
InChIKeyOSRDBNWSIUOLBW-UHFFFAOYSA-N
XLogP1.11
TPSA167.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.84
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084685
N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084664
N-[2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084713
N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085184
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085182
N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085216
3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085249
3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084720
N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083186
N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084652
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085191
3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084755

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084687) is N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)COc2cccc(Cl)c2)n1.
What is the InChIKey of N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is OSRDBNWSIUOLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O6/c1-11-7-15(26(29)30)23-25(11)9-14-22-18(32-24-14)17(28)21-6-5-20-16(27)10-31-13-4-2-3-12(19)8-13/h2-4,7-8H,5-6,9-10H2,1H3,(H,20,27)(H,21,28).
What are the key properties of N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 463.84 g/mol, XLogP of 1.11, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).