2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol

C13H22N4O3 — CID 66027937

IUPAC2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol
SMILESCc1nn(C(C)C)c(NCC2CCCC2O)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-8(2)16-13(12(17(19)20)9(3)15-16)14-7-10-5-4-6-11(10)18/h8,10-11,14,18H,4-7H2,1-3H3
InChIKeyCBIPBIFFRDOVMS-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.25
Rot. Bonds5

About 2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol

2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol (PubChem CID 66027937) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol
PubChem CID66027937
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol
SMILESCc1nn(C(C)C)c(NCC2CCCC2O)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-8(2)16-13(12(17(19)20)9(3)15-16)14-7-10-5-4-6-11(10)18/h8,10-11,14,18H,4-7H2,1-3H3
InChIKeyCBIPBIFFRDOVMS-UHFFFAOYSA-N
XLogP2.25
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
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

3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029272
3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol
CID 106129397
2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol
CID 66013598
3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine
CID 66028676
3-methyl-4-nitro-1-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazol-5-amine
CID 79359954
3-methyl-4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrazol-5-amine
CID 80564001
N-(2-ethylcyclohexyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029462
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
1-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol
CID 66029481
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66028892
methyl 2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetate
CID 66030027

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol?
The IUPAC name of 2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol (CID 66027937) is 2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol?
The canonical SMILES for 2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol is Cc1nn(C(C)C)c(NCC2CCCC2O)c1[N+](=O)[O-].
What is the InChIKey of 2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol?
The InChIKey is CBIPBIFFRDOVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-8(2)16-13(12(17(19)20)9(3)15-16)14-7-10-5-4-6-11(10)18/h8,10-11,14,18H,4-7H2,1-3H3.
What are the key properties of 2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol?
2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol has a molecular weight of 282.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 66027937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).