1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C21H29N5O2 — CID 56703728

IUPAC1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CCC(N1CCN(CCc3ccncc3)CC1)C2
InChIInChI=1S/C21H29N5O2/c1-2-26-19-4-3-17(15-18(19)20(23-26)21(27)28)25-13-11-24(12-14-25)10-7-16-5-8-22-9-6-16/h5-6,8-9,17H,2-4,7,10-15H2,1H3,(H,27,28)
InChIKeyLDVKVRBQUCZVEK-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.71
Rot. Bonds6

About 1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 56703728) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID56703728
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CCC(N1CCN(CCc3ccncc3)CC1)C2
InChIInChI=1S/C21H29N5O2/c1-2-26-19-4-3-17(15-18(19)20(23-26)21(27)28)25-13-11-24(12-14-25)10-7-16-5-8-22-9-6-16/h5-6,8-9,17H,2-4,7,10-15H2,1H3,(H,27,28)
InChIKeyLDVKVRBQUCZVEK-UHFFFAOYSA-N
XLogP1.71
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid with MolForge

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Related Compounds

5-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56718878
5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56704147
1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56719177
5-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56717493
(5R)-5-(4-hydroxypiperidin-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26144826
5-(azocan-1-yl)-1-ethyl-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45163019
1-ethyl-5-hydroxy-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 131922908
N-methyl-1-(2-phenylethyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165470
(5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95219491
5-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56709625
(1-ethyl-5-thiomorpholin-4-yl-4,5,6,7-tetrahydroindazol-3-yl)-piperidin-1-ylmethanone
CID 45164151
1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56708644

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 56703728) is 1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCn1nc(C(=O)O)c2c1CCC(N1CCN(CCc3ccncc3)CC1)C2.
What is the InChIKey of 1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is LDVKVRBQUCZVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-2-26-19-4-3-17(15-18(19)20(23-26)21(27)28)25-13-11-24(12-14-25)10-7-16-5-8-22-9-6-16/h5-6,8-9,17H,2-4,7,10-15H2,1H3,(H,27,28).
What are the key properties of 1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 383.50 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 56703728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).