1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine

C19H22N6O3 — CID 120855018

IUPAC1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
SMILESCc1nn(Cc2ccc(-c3nc(C4(N)CCCC4)no3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H22N6O3/c1-12-16(25(26)27)13(2)24(22-12)11-14-5-7-15(8-6-14)17-21-18(23-28-17)19(20)9-3-4-10-19/h5-8H,3-4,9-11,20H2,1-2H3
InChIKeyWRFPOHRHLBGYAP-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.23
Rot. Bonds5

About 1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine

1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine (PubChem CID 120855018) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine.

Molecular Properties

Compound Name1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
PubChem CID120855018
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
SMILESCc1nn(Cc2ccc(-c3nc(C4(N)CCCC4)no3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H22N6O3/c1-12-16(25(26)27)13(2)24(22-12)11-14-5-7-15(8-6-14)17-21-18(23-28-17)19(20)9-3-4-10-19/h5-8H,3-4,9-11,20H2,1-2H3
InChIKeyWRFPOHRHLBGYAP-UHFFFAOYSA-N
XLogP3.23
TPSA125.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.23
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

5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328341
1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120856305
1-[5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863792
1-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851270
1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61351739
1-[5-[4-(diethylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862052
1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852480
1-[5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 166216352
N-[[1-(dimethylamino)cycloheptyl]methyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 33262857
1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 65462850
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-N,N-diethylbenzenesulfonamide;hydrochloride
CID 120855787
[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
CID 120860566

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine?
The IUPAC name of 1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine (CID 120855018) is 1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine.
What is the SMILES notation for 1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine?
The canonical SMILES for 1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine is Cc1nn(Cc2ccc(-c3nc(C4(N)CCCC4)no3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine?
The InChIKey is WRFPOHRHLBGYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-12-16(25(26)27)13(2)24(22-12)11-14-5-7-15(8-6-14)17-21-18(23-28-17)19(20)9-3-4-10-19/h5-8H,3-4,9-11,20H2,1-2H3.
What are the key properties of 1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine?
1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine has a molecular weight of 382.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine is sourced from PubChem (CID 120855018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).