(5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C23H30N4O2 — CID 95205641

IUPAC(5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CC[C@H](N1CCN(C/C=C/c3ccccc3)CC1)C2
InChIInChI=1S/C23H30N4O2/c1-2-27-21-11-10-19(17-20(21)22(24-27)23(28)29)26-15-13-25(14-16-26)12-6-9-18-7-4-3-5-8-18/h3-9,19H,2,10-17H2,1H3,(H,28,29)/b9-6+/t19-/m0/s1
InChIKeyAFVWBYUUNTYKQY-AIADIJKESA-N
MW394.52 g/mol
LogP2.79
Rot. Bonds6

About (5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

(5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 95205641) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID95205641
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CC[C@H](N1CCN(C/C=C/c3ccccc3)CC1)C2
InChIInChI=1S/C23H30N4O2/c1-2-27-21-11-10-19(17-20(21)22(24-27)23(28)29)26-15-13-25(14-16-26)12-6-9-18-7-4-3-5-8-18/h3-9,19H,2,10-17H2,1H3,(H,28,29)/b9-6+/t19-/m0/s1
InChIKeyAFVWBYUUNTYKQY-AIADIJKESA-N
XLogP2.79
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of (5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 95205641) is (5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for (5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for (5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCn1nc(C(=O)O)c2c1CC[C@H](N1CCN(C/C=C/c3ccccc3)CC1)C2.
What is the InChIKey of (5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is AFVWBYUUNTYKQY-AIADIJKESA-N. The full InChI is InChI=1S/C23H30N4O2/c1-2-27-21-11-10-19(17-20(21)22(24-27)23(28)29)26-15-13-25(14-16-26)12-6-9-18-7-4-3-5-8-18/h3-9,19H,2,10-17H2,1H3,(H,28,29)/b9-6+/t19-/m0/s1.
What are the key properties of (5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
(5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 394.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-ethyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 95205641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).