2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol

C14H21F3N4O4 — CID 146470194

IUPAC2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol
SMILESCC(C)(O)CN1CCC(n2cc([N+](=O)[O-])c(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C14H21F3N4O4/c1-13(2,22)8-19-5-3-10(4-6-19)20-7-11(21(23)24)12(18-20)25-9-14(15,16)17/h7,10,22H,3-6,8-9H2,1-2H3
InChIKeyGRNMWQQUMDIXJO-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.14
Rot. Bonds6

About 2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol

2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol (PubChem CID 146470194) has the molecular formula C14H21F3N4O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol
PubChem CID146470194
Molecular FormulaC14H21F3N4O4
Molecular Weight366.34 g/mol
Exact Mass366.15
IUPAC Name2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol
SMILESCC(C)(O)CN1CCC(n2cc([N+](=O)[O-])c(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C14H21F3N4O4/c1-13(2,22)8-19-5-3-10(4-6-19)20-7-11(21(23)24)12(18-20)25-9-14(15,16)17/h7,10,22H,3-6,8-9H2,1-2H3
InChIKeyGRNMWQQUMDIXJO-UHFFFAOYSA-N
XLogP2.14
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol (CID 146470194) is 2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol is CC(C)(O)CN1CCC(n2cc([N+](=O)[O-])c(OCC(F)(F)F)n2)CC1.
What is the InChIKey of 2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol?
The InChIKey is GRNMWQQUMDIXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O4/c1-13(2,22)8-19-5-3-10(4-6-19)20-7-11(21(23)24)12(18-20)25-9-14(15,16)17/h7,10,22H,3-6,8-9H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol?
2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol has a molecular weight of 366.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 146470194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).