3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol

C14H25N5O3 — CID 133315434

IUPAC3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol
SMILESCc1nn(C)c(N2CCC(N(C)CCCO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O3/c1-11-13(19(21)22)14(17(3)15-11)18-8-5-12(6-9-18)16(2)7-4-10-20/h12,20H,4-10H2,1-3H3
InChIKeyVAHGHEWGLOBPKP-UHFFFAOYSA-N
MW311.39 g/mol
LogP0.92
Rot. Bonds6

About 3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol

3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol (PubChem CID 133315434) has the molecular formula C14H25N5O3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol
PubChem CID133315434
Molecular FormulaC14H25N5O3
Molecular Weight311.39 g/mol
Exact Mass311.20
IUPAC Name3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol
SMILESCc1nn(C)c(N2CCC(N(C)CCCO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O3/c1-11-13(19(21)22)14(17(3)15-11)18-8-5-12(6-9-18)16(2)7-4-10-20/h12,20H,4-10H2,1-3H3
InChIKeyVAHGHEWGLOBPKP-UHFFFAOYSA-N
XLogP0.92
TPSA87.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]amino]propan-1-ol
CID 133315438
3-[methyl-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]amino]propan-1-ol
CID 133339668
1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
CID 47213588
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396201
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 133356281
1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 63938264
3-[[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315363
3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315373
3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315452
4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methylpiperazine-1-carboxamide
CID 71848680
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol
CID 106837306
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine
CID 133453053

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol?
The IUPAC name of 3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol (CID 133315434) is 3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol.
What is the SMILES notation for 3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol?
The canonical SMILES for 3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol is Cc1nn(C)c(N2CCC(N(C)CCCO)CC2)c1[N+](=O)[O-].
What is the InChIKey of 3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol?
The InChIKey is VAHGHEWGLOBPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O3/c1-11-13(19(21)22)14(17(3)15-11)18-8-5-12(6-9-18)16(2)7-4-10-20/h12,20H,4-10H2,1-3H3.
What are the key properties of 3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol?
3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol has a molecular weight of 311.39 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol is sourced from PubChem (CID 133315434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).