4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid

C17H19ClFN3O3 — CID 169084050

IUPAC4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid
SMILESCc1cn(Cc2ccc(Cl)cc2F)nc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C17H19ClFN3O3/c1-11-9-22(10-12-2-3-13(18)8-15(12)19)20-16(11)25-14-4-6-21(7-5-14)17(23)24/h2-3,8-9,14H,4-7,10H2,1H3,(H,23,24)
InChIKeyRCQNLANAPWENQS-UHFFFAOYSA-N
MW367.81 g/mol
LogP3.55
Rot. Bonds4

About 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid

4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid (PubChem CID 169084050) has the molecular formula C17H19ClFN3O3 and a molecular weight of 367.81 g/mol. Its IUPAC name is 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid
PubChem CID169084050
Molecular FormulaC17H19ClFN3O3
Molecular Weight367.81 g/mol
Exact Mass367.11
IUPAC Name4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid
SMILESCc1cn(Cc2ccc(Cl)cc2F)nc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C17H19ClFN3O3/c1-11-9-22(10-12-2-3-13(18)8-15(12)19)20-16(11)25-14-4-6-21(7-5-14)17(23)24/h2-3,8-9,14H,4-7,10H2,1H3,(H,23,24)
InChIKeyRCQNLANAPWENQS-UHFFFAOYSA-N
XLogP3.55
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid (CID 169084050) is 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid is Cc1cn(Cc2ccc(Cl)cc2F)nc1OC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is RCQNLANAPWENQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3/c1-11-9-22(10-12-2-3-13(18)8-15(12)19)20-16(11)25-14-4-6-21(7-5-14)17(23)24/h2-3,8-9,14H,4-7,10H2,1H3,(H,23,24).
What are the key properties of 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid?
4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 367.81 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 169084050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).