(5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C21H29N5O2 — CID 95207286

IUPAC(5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCCn1nc(C(=O)O)c2c1CC[C@H](N1CCN(Cc3ccccn3)CC1)C2
InChIInChI=1S/C21H29N5O2/c1-2-9-26-19-7-6-17(14-18(19)20(23-26)21(27)28)25-12-10-24(11-13-25)15-16-5-3-4-8-22-16/h3-5,8,17H,2,6-7,9-15H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyZGRJVYCWGSNCIK-KRWDZBQOSA-N
MW383.50 g/mol
LogP2.06
Rot. Bonds6

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

(5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 95207286) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID95207286
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name(5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCCn1nc(C(=O)O)c2c1CC[C@H](N1CCN(Cc3ccccn3)CC1)C2
InChIInChI=1S/C21H29N5O2/c1-2-9-26-19-7-6-17(14-18(19)20(23-26)21(27)28)25-12-10-24(11-13-25)15-16-5-3-4-8-22-16/h3-5,8,17H,2,6-7,9-15H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyZGRJVYCWGSNCIK-KRWDZBQOSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of (5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 95207286) is (5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for (5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for (5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCCn1nc(C(=O)O)c2c1CC[C@H](N1CCN(Cc3ccccn3)CC1)C2.
What is the InChIKey of (5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is ZGRJVYCWGSNCIK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-2-9-26-19-7-6-17(14-18(19)20(23-26)21(27)28)25-12-10-24(11-13-25)15-16-5-3-4-8-22-16/h3-5,8,17H,2,6-7,9-15H2,1H3,(H,27,28)/t17-/m0/s1.
What are the key properties of (5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
(5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 383.50 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 95207286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).