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

C18H22N4O2 — CID 97463993

IUPAC7-(cyclopropylmethyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCn1nccc1-c1nc2c(cc1C(=O)O)CCN(CC1CC1)CC2
InChIInChI=1S/C18H22N4O2/c1-21-16(4-7-19-21)17-14(18(23)24)10-13-5-8-22(11-12-2-3-12)9-6-15(13)20-17/h4,7,10,12H,2-3,5-6,8-9,11H2,1H3,(H,23,24)
InChIKeyTXBNKZGQONKTGJ-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.99
Rot. Bonds4

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

7-(cyclopropylmethyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97463993) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97463993
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name7-(cyclopropylmethyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCn1nccc1-c1nc2c(cc1C(=O)O)CCN(CC1CC1)CC2
InChIInChI=1S/C18H22N4O2/c1-21-16(4-7-19-21)17-14(18(23)24)10-13-5-8-22(11-12-2-3-12)9-6-15(13)20-17/h4,7,10,12H,2-3,5-6,8-9,11H2,1H3,(H,23,24)
InChIKeyTXBNKZGQONKTGJ-UHFFFAOYSA-N
XLogP1.99
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 7-(cyclopropylmethyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97463993) is 7-(cyclopropylmethyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 7-(cyclopropylmethyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 7-(cyclopropylmethyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is Cn1nccc1-c1nc2c(cc1C(=O)O)CCN(CC1CC1)CC2.
What is the InChIKey of 7-(cyclopropylmethyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is TXBNKZGQONKTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-21-16(4-7-19-21)17-14(18(23)24)10-13-5-8-22(11-12-2-3-12)9-6-15(13)20-17/h4,7,10,12H,2-3,5-6,8-9,11H2,1H3,(H,23,24).
What are the key properties of 7-(cyclopropylmethyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
7-(cyclopropylmethyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97463993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).