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

C16H21N5O3 — CID 72837348

IUPAC5-[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]cnc3CC2C(=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)
InChIKeyMLJQFKFDFFKVNY-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.82
Rot. Bonds4

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

5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 72837348) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 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 Name5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID72837348
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name5-[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]cnc3CC2C(=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)
InChIKeyMLJQFKFDFFKVNY-UHFFFAOYSA-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 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 5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 72837348) is 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 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 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]cnc3CC2C(=O)O)c1C.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
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 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 72837348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).