2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol

C12H20N4O3 — CID 142395498

IUPAC2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol
SMILESCC(C)(O)CN1CCC(n2cc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H20N4O3/c1-12(2,17)9-14-5-3-10(4-6-14)15-8-11(7-13-15)16(18)19/h7-8,10,17H,3-6,9H2,1-2H3
InChIKeyQEGSSCWLSFPOET-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.20
Rot. Bonds4

About 2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol

2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol (PubChem CID 142395498) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol
PubChem CID142395498
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol
SMILESCC(C)(O)CN1CCC(n2cc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H20N4O3/c1-12(2,17)9-14-5-3-10(4-6-14)15-8-11(7-13-15)16(18)19/h7-8,10,17H,3-6,9H2,1-2H3
InChIKeyQEGSSCWLSFPOET-UHFFFAOYSA-N
XLogP1.20
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.20
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol (CID 142395498) is 2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol is CC(C)(O)CN1CCC(n2cc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol?
The InChIKey is QEGSSCWLSFPOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-12(2,17)9-14-5-3-10(4-6-14)15-8-11(7-13-15)16(18)19/h7-8,10,17H,3-6,9H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol?
2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol has a molecular weight of 268.32 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 142395498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).