2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

C19H22FN3O2 — CID 126433346

IUPAC2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1[C@H]1CCCN(C/C=C/c2ccc(F)cc2)C1
InChIInChI=1S/C19H22FN3O2/c20-17-7-5-15(6-8-17)3-1-11-22-12-2-4-16(13-22)18-9-10-21-23(18)14-19(24)25/h1,3,5-10,16H,2,4,11-14H2,(H,24,25)/b3-1+/t16-/m0/s1
InChIKeyLWRCXBBBDJBLET-VQRJYJFOSA-N
MW343.40 g/mol
LogP3.00
Rot. Bonds6

About 2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126433346) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126433346
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1[C@H]1CCCN(C/C=C/c2ccc(F)cc2)C1
InChIInChI=1S/C19H22FN3O2/c20-17-7-5-15(6-8-17)3-1-11-22-12-2-4-16(13-22)18-9-10-21-23(18)14-19(24)25/h1,3,5-10,16H,2,4,11-14H2,(H,24,25)/b3-1+/t16-/m0/s1
InChIKeyLWRCXBBBDJBLET-VQRJYJFOSA-N
XLogP3.00
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126433346) is 2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1nccc1[C@H]1CCCN(C/C=C/c2ccc(F)cc2)C1.
What is the InChIKey of 2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is LWRCXBBBDJBLET-VQRJYJFOSA-N. The full InChI is InChI=1S/C19H22FN3O2/c20-17-7-5-15(6-8-17)3-1-11-22-12-2-4-16(13-22)18-9-10-21-23(18)14-19(24)25/h1,3,5-10,16H,2,4,11-14H2,(H,24,25)/b3-1+/t16-/m0/s1.
What are the key properties of 2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 343.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126433346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).