(4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate

C17H19N5O5 — CID 89480938

IUPAC(4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate
SMILESNC(=O)c1cnn(CC2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C17H19N5O5/c18-16(23)13-9-19-21(11-13)10-12-5-7-20(8-6-12)17(24)27-15-3-1-14(2-4-15)22(25)26/h1-4,9,11-12H,5-8,10H2,(H2,18,23)
InChIKeyQBUPMCKEDKOMMV-UHFFFAOYSA-N
MW373.37 g/mol
LogP1.80
Rot. Bonds5

About (4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate

(4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 89480938) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate
PubChem CID89480938
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name(4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate
SMILESNC(=O)c1cnn(CC2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C17H19N5O5/c18-16(23)13-9-19-21(11-13)10-12-5-7-20(8-6-12)17(24)27-15-3-1-14(2-4-15)22(25)26/h1-4,9,11-12H,5-8,10H2,(H2,18,23)
InChIKeyQBUPMCKEDKOMMV-UHFFFAOYSA-N
XLogP1.80
TPSA133.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.80
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

4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 59047422
(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
CID 177160396
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(4-nitrophenyl) thiomorpholine-4-carboxylate
CID 58116495
(4-nitrophenyl) 1-carbamoylpiperidine-4-carboxylate
CID 22716634
4-[(4-aminopyrazol-1-yl)methyl]piperidine-1-carboxylic acid
CID 174878314
1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]pyrazole-4-carboxamide
CID 95816974
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate (CID 89480938) is (4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate is NC(=O)c1cnn(CC2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of (4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is QBUPMCKEDKOMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c18-16(23)13-9-19-21(11-13)10-12-5-7-20(8-6-12)17(24)27-15-3-1-14(2-4-15)22(25)26/h1-4,9,11-12H,5-8,10H2,(H2,18,23).
What are the key properties of (4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate?
(4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[(4-carbamoylpyrazol-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 89480938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).