7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

C18H20N4O3 — CID 97389819

IUPAC7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCn1nccc1-c1nc2c(cc1C(=O)O)CCN(C(=O)C1CC1)CC2
InChIInChI=1S/C18H20N4O3/c1-21-15(4-7-19-21)16-13(18(24)25)10-12-5-8-22(9-6-14(12)20-16)17(23)11-2-3-11/h4,7,10-11H,2-3,5-6,8-9H2,1H3,(H,24,25)
InChIKeyLTTWSHWPBYZLGR-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.52
Rot. Bonds3

About 7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97389819) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97389819
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCn1nccc1-c1nc2c(cc1C(=O)O)CCN(C(=O)C1CC1)CC2
InChIInChI=1S/C18H20N4O3/c1-21-15(4-7-19-21)16-13(18(24)25)10-12-5-8-22(9-6-14(12)20-16)17(23)11-2-3-11/h4,7,10-11H,2-3,5-6,8-9H2,1H3,(H,24,25)
InChIKeyLTTWSHWPBYZLGR-UHFFFAOYSA-N
XLogP1.52
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97389819) is 7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is Cn1nccc1-c1nc2c(cc1C(=O)O)CCN(C(=O)C1CC1)CC2.
What is the InChIKey of 7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is LTTWSHWPBYZLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-21-15(4-7-19-21)16-13(18(24)25)10-12-5-8-22(9-6-14(12)20-16)17(23)11-2-3-11/h4,7,10-11H,2-3,5-6,8-9H2,1H3,(H,24,25).
What are the key properties of 7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropanecarbonyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97389819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).