(6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C16H21N5O3 — CID 97433617

IUPAC(6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1c(C)nn(CC(=O)N2Cc3[nH]cnc3C[C@@H]2C(=O)O)c1C
InChIInChI=1S/C16H21N5O3/c1-4-11-9(2)19-21(10(11)3)7-15(22)20-6-13-12(17-8-18-13)5-14(20)16(23)24/h8,14H,4-7H2,1-3H3,(H,17,18)(H,23,24)/t14-/m1/s1
InChIKeyMLJQFKFDFFKVNY-CQSZACIVSA-N
MW331.38 g/mol
LogP0.82
Rot. Bonds4

About (6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

(6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 97433617) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is (6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID97433617
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name(6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1c(C)nn(CC(=O)N2Cc3[nH]cnc3C[C@@H]2C(=O)O)c1C
InChIInChI=1S/C16H21N5O3/c1-4-11-9(2)19-21(10(11)3)7-15(22)20-6-13-12(17-8-18-13)5-14(20)16(23)24/h8,14H,4-7H2,1-3H3,(H,17,18)(H,23,24)/t14-/m1/s1
InChIKeyMLJQFKFDFFKVNY-CQSZACIVSA-N
XLogP0.82
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 97433617) is (6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is CCc1c(C)nn(CC(=O)N2Cc3[nH]cnc3C[C@@H]2C(=O)O)c1C.
What is the InChIKey of (6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is MLJQFKFDFFKVNY-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-4-11-9(2)19-21(10(11)3)7-15(22)20-6-13-12(17-8-18-13)5-14(20)16(23)24/h8,14H,4-7H2,1-3H3,(H,17,18)(H,23,24)/t14-/m1/s1.
What are the key properties of (6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
(6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 331.38 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 97433617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).