N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C15H26N4O3 — CID 133308975

IUPACN-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCC2CCCOC2C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O3/c1-10-12(19(20)21)14(18(5)17-10)16-9-11-7-6-8-22-13(11)15(2,3)4/h11,13,16H,6-9H2,1-5H3
InChIKeyYTRHNUIRNAHKEZ-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.89
Rot. Bonds4

About N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 133308975) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID133308975
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC NameN-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCC2CCCOC2C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O3/c1-10-12(19(20)21)14(18(5)17-10)16-9-11-7-6-8-22-13(11)15(2,3)4/h11,13,16H,6-9H2,1-5H3
InChIKeyYTRHNUIRNAHKEZ-UHFFFAOYSA-N
XLogP2.89
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-4-nitro-N-(oxolan-2-ylmethyl)pyrazol-5-amine
CID 43554263
1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine
CID 47983510
1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine
CID 133332154
N-[(4-ethylcyclohexyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 60972503
3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine
CID 66028676
N-[(4-ethylmorpholin-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 115619052
N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine
CID 133308990
[4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133308930
N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine
CID 133308946
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 60858148
trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine
CID 93453939
2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol
CID 66013598

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 133308975) is N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NCC2CCCOC2C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is YTRHNUIRNAHKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-10-12(19(20)21)14(18(5)17-10)16-9-11-7-6-8-22-13(11)15(2,3)4/h11,13,16H,6-9H2,1-5H3.
What are the key properties of N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 310.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133308975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).