[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone

C20H21ClN4O2 — CID 51053358

IUPAC[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone
SMILESCn1ncc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c1-n1cccc1
InChIInChI=1S/C20H21ClN4O2/c1-23-18(24-10-2-3-11-24)17(14-22-23)19(26)25-12-8-20(27,9-13-25)15-4-6-16(21)7-5-15/h2-7,10-11,14,27H,8-9,12-13H2,1H3
InChIKeyUDUOEFSQPIVUGB-UHFFFAOYSA-N
MW384.87 g/mol
LogP2.99
Rot. Bonds3

About [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone

[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone (PubChem CID 51053358) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone
PubChem CID51053358
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone
SMILESCn1ncc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c1-n1cccc1
InChIInChI=1S/C20H21ClN4O2/c1-23-18(24-10-2-3-11-24)17(14-22-23)19(26)25-12-8-20(27,9-13-25)15-4-6-16(21)7-5-15/h2-7,10-11,14,27H,8-9,12-13H2,1H3
InChIKeyUDUOEFSQPIVUGB-UHFFFAOYSA-N
XLogP2.99
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone?
The IUPAC name of [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone (CID 51053358) is [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone is Cn1ncc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c1-n1cccc1.
What is the InChIKey of [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone?
The InChIKey is UDUOEFSQPIVUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-23-18(24-10-2-3-11-24)17(14-22-23)19(26)25-12-8-20(27,9-13-25)15-4-6-16(21)7-5-15/h2-7,10-11,14,27H,8-9,12-13H2,1H3.
What are the key properties of [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone?
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone has a molecular weight of 384.87 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 51053358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).