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

C14H24N4O3 — CID 106129397

IUPAC3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol
SMILESCc1nn(C(C)C)c(NCC2CCCC(O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H24N4O3/c1-9(2)17-14(13(18(20)21)10(3)16-17)15-8-11-5-4-6-12(19)7-11/h9,11-12,15,19H,4-8H2,1-3H3
InChIKeyIXOQKCDCWFMDJJ-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.64
Rot. Bonds5

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

3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol (PubChem CID 106129397) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol
PubChem CID106129397
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol
SMILESCc1nn(C(C)C)c(NCC2CCCC(O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H24N4O3/c1-9(2)17-14(13(18(20)21)10(3)16-17)15-8-11-5-4-6-12(19)7-11/h9,11-12,15,19H,4-8H2,1-3H3
InChIKeyIXOQKCDCWFMDJJ-UHFFFAOYSA-N
XLogP2.64
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.64
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

2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol
CID 66027937
3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029272
3-methyl-4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrazol-5-amine
CID 80564001
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
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
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
2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol
CID 66028118

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol (CID 106129397) is 3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol is Cc1nn(C(C)C)c(NCC2CCCC(O)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol?
The InChIKey is IXOQKCDCWFMDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-9(2)17-14(13(18(20)21)10(3)16-17)15-8-11-5-4-6-12(19)7-11/h9,11-12,15,19H,4-8H2,1-3H3.
What are the key properties of 3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol?
3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol has a molecular weight of 296.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 106129397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).