3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine

C12H20N4O3 — CID 66028676

IUPAC3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine
SMILESCc1nn(C(C)C)c(NCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-8(2)15-12(11(16(17)18)9(3)14-15)13-7-10-5-4-6-19-10/h8,10,13H,4-7H2,1-3H3
InChIKeyWAKFBMDUQHFSCO-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.27
Rot. Bonds5

About 3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine

3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine (PubChem CID 66028676) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine
PubChem CID66028676
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine
SMILESCc1nn(C(C)C)c(NCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-8(2)15-12(11(16(17)18)9(3)14-15)13-7-10-5-4-6-19-10/h8,10,13H,4-7H2,1-3H3
InChIKeyWAKFBMDUQHFSCO-UHFFFAOYSA-N
XLogP2.27
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.27
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'}

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Related Compounds

1,3-dimethyl-4-nitro-N-(oxolan-2-ylmethyl)pyrazol-5-amine
CID 43554263
3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029272
2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol
CID 66027937
3-methyl-4-nitro-1-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazol-5-amine
CID 79359954
3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol
CID 106129397
3-methyl-4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrazol-5-amine
CID 80564001
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66028892
N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133308975
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
2-chloro-6-methyl-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 7147270
1-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol
CID 66029481

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine?
The IUPAC name of 3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine (CID 66028676) is 3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for 3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine?
The canonical SMILES for 3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine is Cc1nn(C(C)C)c(NCC2CCCO2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine?
The InChIKey is WAKFBMDUQHFSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(2)15-12(11(16(17)18)9(3)14-15)13-7-10-5-4-6-19-10/h8,10,13H,4-7H2,1-3H3.
What are the key properties of 3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine?
3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine has a molecular weight of 268.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 66028676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).