3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid

C20H25N5O3 — CID 133264671

IUPAC3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid
SMILESCCC1NNC(C(=O)N2CCc3nc(-c4cccc(C(=O)O)c4)[nH]c3C2)C1C
InChIInChI=1S/C20H25N5O3/c1-3-14-11(2)17(24-23-14)19(26)25-8-7-15-16(10-25)22-18(21-15)12-5-4-6-13(9-12)20(27)28/h4-6,9,11,14,17,23-24H,3,7-8,10H2,1-2H3,(H,21,22)(H,27,28)
InChIKeyPZSSAPCYAGKRKL-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.55
Rot. Bonds4

About 3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid

3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid (PubChem CID 133264671) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid
PubChem CID133264671
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid
SMILESCCC1NNC(C(=O)N2CCc3nc(-c4cccc(C(=O)O)c4)[nH]c3C2)C1C
InChIInChI=1S/C20H25N5O3/c1-3-14-11(2)17(24-23-14)19(26)25-8-7-15-16(10-25)22-18(21-15)12-5-4-6-13(9-12)20(27)28/h4-6,9,11,14,17,23-24H,3,7-8,10H2,1-2H3,(H,21,22)(H,27,28)
InChIKeyPZSSAPCYAGKRKL-UHFFFAOYSA-N
XLogP1.55
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid?
The IUPAC name of 3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid (CID 133264671) is 3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid is CCC1NNC(C(=O)N2CCc3nc(-c4cccc(C(=O)O)c4)[nH]c3C2)C1C.
What is the InChIKey of 3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid?
The InChIKey is PZSSAPCYAGKRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-14-11(2)17(24-23-14)19(26)25-8-7-15-16(10-25)22-18(21-15)12-5-4-6-13(9-12)20(27)28/h4-6,9,11,14,17,23-24H,3,7-8,10H2,1-2H3,(H,21,22)(H,27,28).
What are the key properties of 3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid?
3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 133264671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).