2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid

C21H22ClN3O3 — CID 122454465

IUPAC2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid
SMILESCc1cccc(Cl)c1C(=O)C1CCCc2[nH]nc(C3CC(C(=O)O)=CCN3)c21
InChIInChI=1S/C21H22ClN3O3/c1-11-4-2-6-14(22)17(11)20(26)13-5-3-7-15-18(13)19(25-24-15)16-10-12(21(27)28)8-9-23-16/h2,4,6,8,13,16,23H,3,5,7,9-10H2,1H3,(H,24,25)(H,27,28)
InChIKeyUWZWISXRDJFXDK-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.72
Rot. Bonds4

About 2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid

2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid (PubChem CID 122454465) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid
PubChem CID122454465
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid
SMILESCc1cccc(Cl)c1C(=O)C1CCCc2[nH]nc(C3CC(C(=O)O)=CCN3)c21
InChIInChI=1S/C21H22ClN3O3/c1-11-4-2-6-14(22)17(11)20(26)13-5-3-7-15-18(13)19(25-24-15)16-10-12(21(27)28)8-9-23-16/h2,4,6,8,13,16,23H,3,5,7,9-10H2,1H3,(H,24,25)(H,27,28)
InChIKeyUWZWISXRDJFXDK-UHFFFAOYSA-N
XLogP3.72
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid?
The IUPAC name of 2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid (CID 122454465) is 2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid is Cc1cccc(Cl)c1C(=O)C1CCCc2[nH]nc(C3CC(C(=O)O)=CCN3)c21.
What is the InChIKey of 2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid?
The InChIKey is UWZWISXRDJFXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-11-4-2-6-14(22)17(11)20(26)13-5-3-7-15-18(13)19(25-24-15)16-10-12(21(27)28)8-9-23-16/h2,4,6,8,13,16,23H,3,5,7,9-10H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid?
2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid has a molecular weight of 399.88 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-6-methylbenzoyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1,2,3,6-tetrahydropyridine-4-carboxylic acid is sourced from PubChem (CID 122454465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).