3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine

C24H28N6O2 — CID 172857001

IUPAC3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine
SMILESCc1cc2nc(-c3n[nH]c4c3CCN(C(=O)O)C4)[nH]c2cc1C.NCCc1ccccc1
InChIInChI=1S/C16H17N5O2.C8H11N/c1-8-5-11-12(6-9(8)2)18-15(17-11)14-10-3-4-21(16(22)23)7-13(10)19-20-14;9-7-6-8-4-2-1-3-5-8/h5-6H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)(H,22,23);1-5H,6-7,9H2
InChIKeyYVNCKZCQWGOSJG-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.79
Rot. Bonds3

About 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine

3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine (PubChem CID 172857001) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine.

Molecular Properties

Compound Name3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine
PubChem CID172857001
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine
SMILESCc1cc2nc(-c3n[nH]c4c3CCN(C(=O)O)C4)[nH]c2cc1C.NCCc1ccccc1
InChIInChI=1S/C16H17N5O2.C8H11N/c1-8-5-11-12(6-9(8)2)18-15(17-11)14-10-3-4-21(16(22)23)7-13(10)19-20-14;9-7-6-8-4-2-1-3-5-8/h5-6H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)(H,22,23);1-5H,6-7,9H2
InChIKeyYVNCKZCQWGOSJG-UHFFFAOYSA-N
XLogP3.79
TPSA123.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine?
The IUPAC name of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine (CID 172857001) is 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine.
What is the SMILES notation for 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine?
The canonical SMILES for 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine is Cc1cc2nc(-c3n[nH]c4c3CCN(C(=O)O)C4)[nH]c2cc1C.NCCc1ccccc1.
What is the InChIKey of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine?
The InChIKey is YVNCKZCQWGOSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2.C8H11N/c1-8-5-11-12(6-9(8)2)18-15(17-11)14-10-3-4-21(16(22)23)7-13(10)19-20-14;9-7-6-8-4-2-1-3-5-8/h5-6H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)(H,22,23);1-5H,6-7,9H2.
What are the key properties of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine?
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine has a molecular weight of 432.53 g/mol, XLogP of 3.79, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine is sourced from PubChem (CID 172857001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).