4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid

C20H20FN5O2 — CID 54054995

IUPAC4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2[nH]nc(-c3ccc(F)cc3)c2-c2ccncc2)CCN1
InChIInChI=1S/C20H20FN5O2/c21-15-3-1-14(2-4-15)19-18(13-5-7-22-8-6-13)16(24-25-19)11-26-10-9-23-17(12-26)20(27)28/h1-8,17,23H,9-12H2,(H,24,25)(H,27,28)
InChIKeyLVPRALZHNKWXKR-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.14
Rot. Bonds5

About 4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid

4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid (PubChem CID 54054995) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid
PubChem CID54054995
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2[nH]nc(-c3ccc(F)cc3)c2-c2ccncc2)CCN1
InChIInChI=1S/C20H20FN5O2/c21-15-3-1-14(2-4-15)19-18(13-5-7-22-8-6-13)16(24-25-19)11-26-10-9-23-17(12-26)20(27)28/h1-8,17,23H,9-12H2,(H,24,25)(H,27,28)
InChIKeyLVPRALZHNKWXKR-UHFFFAOYSA-N
XLogP2.14
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid?
The IUPAC name of 4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid (CID 54054995) is 4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid is O=C(O)C1CN(Cc2[nH]nc(-c3ccc(F)cc3)c2-c2ccncc2)CCN1.
What is the InChIKey of 4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid?
The InChIKey is LVPRALZHNKWXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c21-15-3-1-14(2-4-15)19-18(13-5-7-22-8-6-13)16(24-25-19)11-26-10-9-23-17(12-26)20(27)28/h1-8,17,23H,9-12H2,(H,24,25)(H,27,28).
What are the key properties of 4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid?
4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid has a molecular weight of 381.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 54054995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).