(4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone

C15H16ClN3O — CID 114668822

IUPAC(4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
SMILESCCn1ncc(Cl)c1C(=O)C1NCCc2ccccc21
InChIInChI=1S/C15H16ClN3O/c1-2-19-14(12(16)9-18-19)15(20)13-11-6-4-3-5-10(11)7-8-17-13/h3-6,9,13,17H,2,7-8H2,1H3
InChIKeyBRUDZUROZMHLOU-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.63
Rot. Bonds3

About (4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone

(4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone (PubChem CID 114668822) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is (4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
PubChem CID114668822
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name(4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
SMILESCCn1ncc(Cl)c1C(=O)C1NCCc2ccccc21
InChIInChI=1S/C15H16ClN3O/c1-2-19-14(12(16)9-18-19)15(20)13-11-6-4-3-5-10(11)7-8-17-13/h3-6,9,13,17H,2,7-8H2,1H3
InChIKeyBRUDZUROZMHLOU-UHFFFAOYSA-N
XLogP2.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
The IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone (CID 114668822) is (4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone.
What is the SMILES notation for (4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
The canonical SMILES for (4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone is CCn1ncc(Cl)c1C(=O)C1NCCc2ccccc21.
What is the InChIKey of (4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
The InChIKey is BRUDZUROZMHLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-2-19-14(12(16)9-18-19)15(20)13-11-6-4-3-5-10(11)7-8-17-13/h3-6,9,13,17H,2,7-8H2,1H3.
What are the key properties of (4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
(4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone has a molecular weight of 289.77 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone is sourced from PubChem (CID 114668822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).