1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

C17H19ClN6O3 — CID 120852480

IUPAC1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCl.Cn1cc(-c2nc(C3(N)CCCC3)no2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H18N6O3.ClH/c1-22-10-13(14(20-22)11-4-6-12(7-5-11)23(24)25)15-19-16(21-26-15)17(18)8-2-3-9-17;/h4-7,10H,2-3,8-9,18H2,1H3;1H
InChIKeyKKYHSWKPVJZQIP-UHFFFAOYSA-N
MW390.83 g/mol
LogP3.20
Rot. Bonds4

About 1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (PubChem CID 120852480) has the molecular formula C17H19ClN6O3 and a molecular weight of 390.83 g/mol. Its IUPAC name is 1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
PubChem CID120852480
Molecular FormulaC17H19ClN6O3
Molecular Weight390.83 g/mol
Exact Mass390.12
IUPAC Name1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCl.Cn1cc(-c2nc(C3(N)CCCC3)no2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H18N6O3.ClH/c1-22-10-13(14(20-22)11-4-6-12(7-5-11)23(24)25)15-19-16(21-26-15)17(18)8-2-3-9-17;/h4-7,10H,2-3,8-9,18H2,1H3;1H
InChIKeyKKYHSWKPVJZQIP-UHFFFAOYSA-N
XLogP3.20
TPSA125.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 53.20
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

1-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859325
1-[5-(3-ethyl-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 102811165
1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 65462850
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352509
1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861719
2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline
CID 120855620
1-[5-(4-methylsulfanyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862660
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859522
1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120855018
1-[5-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61354502
2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride
CID 120851921
1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860795

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (CID 120852480) is 1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is Cl.Cn1cc(-c2nc(C3(N)CCCC3)no2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The InChIKey is KKYHSWKPVJZQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3.ClH/c1-22-10-13(14(20-22)11-4-6-12(7-5-11)23(24)25)15-19-16(21-26-15)17(18)8-2-3-9-17;/h4-7,10H,2-3,8-9,18H2,1H3;1H.
What are the key properties of 1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride has a molecular weight of 390.83 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is sourced from PubChem (CID 120852480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).