N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C17H24N4O3 — CID 133312126

IUPACN-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCCOc2cccc(C(C)(C)C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O3/c1-12-15(21(22)23)16(20(5)19-12)18-9-10-24-14-8-6-7-13(11-14)17(2,3)4/h6-8,11,18H,9-10H2,1-5H3
InChIKeyXIJHNXTXKLEOQX-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.43
Rot. Bonds6

About N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 133312126) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID133312126
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC NameN-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCCOc2cccc(C(C)(C)C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O3/c1-12-15(21(22)23)16(20(5)19-12)18-9-10-24-14-8-6-7-13(11-14)17(2,3)4/h6-8,11,18H,9-10H2,1-5H3
InChIKeyXIJHNXTXKLEOQX-UHFFFAOYSA-N
XLogP3.43
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile
CID 71996081
N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47983891
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate
CID 83205028
3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine
CID 133441528
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine
CID 100710669
N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 63238026
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine
CID 71883178
4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid
CID 114285534
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341
1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine
CID 63870679

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 133312126) is N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NCCOc2cccc(C(C)(C)C)c2)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is XIJHNXTXKLEOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-12-15(21(22)23)16(20(5)19-12)18-9-10-24-14-8-6-7-13(11-14)17(2,3)4/h6-8,11,18H,9-10H2,1-5H3.
What are the key properties of N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 332.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133312126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).