(1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate

C16H17N3O3 — CID 86784205

IUPAC(1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate
SMILESO=CN1CCC(OC(=O)c2cc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C16H17N3O3/c20-11-19-8-6-13(7-9-19)22-16(21)15-10-14(17-18-15)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H,17,18)
InChIKeyGAAHITRVZKKWKJ-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.85
Rot. Bonds4

About (1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate

(1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 86784205) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name(1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID86784205
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate
SMILESO=CN1CCC(OC(=O)c2cc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C16H17N3O3/c20-11-19-8-6-13(7-9-19)22-16(21)15-10-14(17-18-15)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H,17,18)
InChIKeyGAAHITRVZKKWKJ-UHFFFAOYSA-N
XLogP1.85
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
bis(3-phenyl-1H-pyrazol-5-yl)methanone
CID 174669259
(3-phenyl-1H-pyrazol-5-yl)-(4-pyridin-2-yloxypiperidin-1-yl)methanone
CID 71798583
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90636845
(3-phenyl-1H-pyrazol-5-yl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone
CID 71799334
N-[4-(4-methoxypiperidin-1-yl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 90595803
1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90639018
[2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate
CID 153406348
(1-formylpiperidin-4-yl) 2,3-dichlorobenzoate
CID 75499585
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020

Frequently Asked Questions

What is the IUPAC name of (1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of (1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate (CID 86784205) is (1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for (1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for (1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate is O=CN1CCC(OC(=O)c2cc(-c3ccccc3)n[nH]2)CC1.
What is the InChIKey of (1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is GAAHITRVZKKWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-11-19-8-6-13(7-9-19)22-16(21)15-10-14(17-18-15)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H,17,18).
What are the key properties of (1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate?
(1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 86784205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).