N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide

C16H19N5O5 — CID 90511974

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
SMILESCc1cc(C)n(CCNC(=O)C2CN(C(=O)c3ccc([N+](=O)[O-])o3)C2)n1
InChIInChI=1S/C16H19N5O5/c1-10-7-11(2)20(18-10)6-5-17-15(22)12-8-19(9-12)16(23)13-3-4-14(26-13)21(24)25/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,17,22)
InChIKeyYNBOFTLURRBHNH-UHFFFAOYSA-N
MW361.36 g/mol
LogP0.89
Rot. Bonds6

About N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide

N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide (PubChem CID 90511974) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
PubChem CID90511974
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
SMILESCc1cc(C)n(CCNC(=O)C2CN(C(=O)c3ccc([N+](=O)[O-])o3)C2)n1
InChIInChI=1S/C16H19N5O5/c1-10-7-11(2)20(18-10)6-5-17-15(22)12-8-19(9-12)16(23)13-3-4-14(26-13)21(24)25/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,17,22)
InChIKeyYNBOFTLURRBHNH-UHFFFAOYSA-N
XLogP0.89
TPSA123.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512301
N-[2-(3-methoxyphenyl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512234
1-(5-nitrofuran-2-carbonyl)-N-(oxolan-2-ylmethyl)azetidine-3-carboxamide
CID 90512076
N-benzyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512004
N-butyl-N-ethyl-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512000
N-(2,5-dichlorophenyl)-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512170
methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate
CID 90512154
1-(5-nitrofuran-2-carbonyl)-N-pyridin-3-ylazetidine-3-carboxamide
CID 90512210
1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide
CID 90512137
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122339190
N-benzyl-1-(5-nitrofuran-2-carbonyl)piperidine-4-carboxamide
CID 33097638

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide (CID 90511974) is N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide is Cc1cc(C)n(CCNC(=O)C2CN(C(=O)c3ccc([N+](=O)[O-])o3)C2)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide?
The InChIKey is YNBOFTLURRBHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5/c1-10-7-11(2)20(18-10)6-5-17-15(22)12-8-19(9-12)16(23)13-3-4-14(26-13)21(24)25/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,17,22).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide?
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide has a molecular weight of 361.36 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide is sourced from PubChem (CID 90511974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).