1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C18H24N4O2 — CID 56708644

IUPAC1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CCC(N(C)Cc1ccnc(C)c1)C2
InChIInChI=1S/C18H24N4O2/c1-4-22-16-6-5-14(10-15(16)17(20-22)18(23)24)21(3)11-13-7-8-19-12(2)9-13/h7-9,14H,4-6,10-11H2,1-3H3,(H,23,24)
InChIKeyDKIZBLDIHZEIOM-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.29
Rot. Bonds5

About 1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 56708644) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID56708644
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c2c1CCC(N(C)Cc1ccnc(C)c1)C2
InChIInChI=1S/C18H24N4O2/c1-4-22-16-6-5-14(10-15(16)17(20-22)18(23)24)21(3)11-13-7-8-19-12(2)9-13/h7-9,14H,4-6,10-11H2,1-3H3,(H,23,24)
InChIKeyDKIZBLDIHZEIOM-UHFFFAOYSA-N
XLogP2.29
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 56708644) is 1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CCn1nc(C(=O)O)c2c1CCC(N(C)Cc1ccnc(C)c1)C2.
What is the InChIKey of 1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is DKIZBLDIHZEIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-4-22-16-6-5-14(10-15(16)17(20-22)18(23)24)21(3)11-13-7-8-19-12(2)9-13/h7-9,14H,4-6,10-11H2,1-3H3,(H,23,24).
What are the key properties of 1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 328.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 56708644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).