3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide

C11H11ClN6O4 — CID 17083087

IUPAC3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1Cc1noc(C(=O)NC2CC2)n1
InChIInChI=1S/C11H11ClN6O4/c1-5-8(12)9(18(20)21)15-17(5)4-7-14-11(22-16-7)10(19)13-6-2-3-6/h6H,2-4H2,1H3,(H,13,19)
InChIKeyRJLHEQMYRUQNIG-UHFFFAOYSA-N
MW326.70 g/mol
LogP1.08
Rot. Bonds5

About 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide

3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083087) has the molecular formula C11H11ClN6O4 and a molecular weight of 326.70 g/mol. Its IUPAC name is 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083087
Molecular FormulaC11H11ClN6O4
Molecular Weight326.70 g/mol
Exact Mass326.05
IUPAC Name3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1Cc1noc(C(=O)NC2CC2)n1
InChIInChI=1S/C11H11ClN6O4/c1-5-8(12)9(18(20)21)15-17(5)4-7-14-11(22-16-7)10(19)13-6-2-3-6/h6H,2-4H2,1H3,(H,13,19)
InChIKeyRJLHEQMYRUQNIG-UHFFFAOYSA-N
XLogP1.08
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.70
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-cyclopropyl-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083047
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084929
N-cyclopropyl-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17082850
3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084838
3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084857
3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083090
3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 17082915
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
3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083109
N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084863
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084928
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 17083039

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide (CID 17083087) is 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide is Cc1c(Cl)c([N+](=O)[O-])nn1Cc1noc(C(=O)NC2CC2)n1.
What is the InChIKey of 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is RJLHEQMYRUQNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN6O4/c1-5-8(12)9(18(20)21)15-17(5)4-7-14-11(22-16-7)10(19)13-6-2-3-6/h6H,2-4H2,1H3,(H,13,19).
What are the key properties of 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide?
3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 326.70 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).