1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid

C21H28ClN5O2 — CID 161182588

IUPAC1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESNC1=NN=C(N2CCC(N3CC(C(=O)O)CCC3Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C21H28ClN5O2/c22-16-4-1-14(2-5-16)11-18-6-3-15(21(28)29)13-27(18)17-7-9-26(10-8-17)20-12-19(23)24-25-20/h1-2,4-5,15,17-18H,3,6-13H2,(H2,23,24)(H,28,29)
InChIKeyXRTKPGNXGQUMBF-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.59
Rot. Bonds4

About 1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid

1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 161182588) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID161182588
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESNC1=NN=C(N2CCC(N3CC(C(=O)O)CCC3Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C21H28ClN5O2/c22-16-4-1-14(2-5-16)11-18-6-3-15(21(28)29)13-27(18)17-7-9-26(10-8-17)20-12-19(23)24-25-20/h1-2,4-5,15,17-18H,3,6-13H2,(H2,23,24)(H,28,29)
InChIKeyXRTKPGNXGQUMBF-UHFFFAOYSA-N
XLogP2.59
TPSA94.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid (CID 161182588) is 1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid is NC1=NN=C(N2CCC(N3CC(C(=O)O)CCC3Cc3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of 1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is XRTKPGNXGQUMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c22-16-4-1-14(2-5-16)11-18-6-3-15(21(28)29)13-27(18)17-7-9-26(10-8-17)20-12-19(23)24-25-20/h1-2,4-5,15,17-18H,3,6-13H2,(H2,23,24)(H,28,29).
What are the key properties of 1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 417.94 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 161182588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).