5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C22H27FN4O2 — CID 56710945

IUPAC5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)c2c1CCC(N1CCN(Cc3ccccc3F)CC1)C2
InChIInChI=1S/C22H27FN4O2/c1-2-9-27-20-8-7-17(14-18(20)21(24-27)22(28)29)26-12-10-25(11-13-26)15-16-5-3-4-6-19(16)23/h2-6,17H,1,7-15H2,(H,28,29)
InChIKeyOFMUKVAXVRVSFH-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.58
Rot. Bonds6

About 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 56710945) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID56710945
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)c2c1CCC(N1CCN(Cc3ccccc3F)CC1)C2
InChIInChI=1S/C22H27FN4O2/c1-2-9-27-20-8-7-17(14-18(20)21(24-27)22(28)29)26-12-10-25(11-13-26)15-16-5-3-4-6-19(16)23/h2-6,17H,1,7-15H2,(H,28,29)
InChIKeyOFMUKVAXVRVSFH-UHFFFAOYSA-N
XLogP2.58
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95217770
1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56719177
azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45160910
[5-[(2-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45160775
1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone
CID 45162099
[5-[2-(2-fluorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45163584
(5R)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(4-propan-2-ylpiperazin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 31018364
morpholin-4-yl-(5-piperidin-1-yl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 45163501
1-cyclopentyl-4-[(2-fluorophenyl)methyl]piperazine
CID 740956
1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56703728
N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165304
(5S)-1-benzyl-N-ethyl-5-pyrrolidin-1-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26143697

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 56710945) is 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is C=CCn1nc(C(=O)O)c2c1CCC(N1CCN(Cc3ccccc3F)CC1)C2.
What is the InChIKey of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is OFMUKVAXVRVSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-2-9-27-20-8-7-17(14-18(20)21(24-27)22(28)29)26-12-10-25(11-13-26)15-16-5-3-4-6-19(16)23/h2-6,17H,1,7-15H2,(H,28,29).
What are the key properties of 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 398.48 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 56710945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).