N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine

C15H28N4O2 — CID 66025924

IUPACN-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
SMILESCCNC(Cc1c([N+](=O)[O-])c(C)nn1C(C)C)C(C)(C)C
InChIInChI=1S/C15H28N4O2/c1-8-16-13(15(5,6)7)9-12-14(19(20)21)11(4)17-18(12)10(2)3/h10,13,16H,8-9H2,1-7H3
InChIKeyFTGSQDWYGYUMMS-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.25
Rot. Bonds6

About N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine

N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine (PubChem CID 66025924) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
PubChem CID66025924
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC NameN-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
SMILESCCNC(Cc1c([N+](=O)[O-])c(C)nn1C(C)C)C(C)(C)C
InChIInChI=1S/C15H28N4O2/c1-8-16-13(15(5,6)7)9-12-14(19(20)21)11(4)17-18(12)10(2)3/h10,13,16H,8-9H2,1-7H3
InChIKeyFTGSQDWYGYUMMS-UHFFFAOYSA-N
XLogP3.25
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine
CID 66024588
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol
CID 66024160
3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid
CID 66027318
3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine
CID 63198351
N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine
CID 66027367
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol
CID 66028118
5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole
CID 66028132
5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66011510
N-(1-methoxypropan-2-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66028866

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine?
The IUPAC name of N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine (CID 66025924) is N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine.
What is the SMILES notation for N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine?
The canonical SMILES for N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine is CCNC(Cc1c([N+](=O)[O-])c(C)nn1C(C)C)C(C)(C)C.
What is the InChIKey of N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine?
The InChIKey is FTGSQDWYGYUMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-8-16-13(15(5,6)7)9-12-14(19(20)21)11(4)17-18(12)10(2)3/h10,13,16H,8-9H2,1-7H3.
What are the key properties of N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine?
N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine has a molecular weight of 296.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine is sourced from PubChem (CID 66025924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).