1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide

C26H30ClN5O — CID 50759311

IUPAC1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide
SMILESO=C(NCCN1CCc2ccccc2C1)c1cnn(-c2ccccc2Cl)c1C1CCNCC1
InChIInChI=1S/C26H30ClN5O/c27-23-7-3-4-8-24(23)32-25(20-9-12-28-13-10-20)22(17-30-32)26(33)29-14-16-31-15-11-19-5-1-2-6-21(19)18-31/h1-8,17,20,28H,9-16,18H2,(H,29,33)
InChIKeyJSZAPIZYENOZJI-UHFFFAOYSA-N
MW464.01 g/mol
LogP3.78
Rot. Bonds6

About 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide

1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide (PubChem CID 50759311) has the molecular formula C26H30ClN5O and a molecular weight of 464.01 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide
PubChem CID50759311
Molecular FormulaC26H30ClN5O
Molecular Weight464.01 g/mol
Exact Mass463.21
IUPAC Name1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide
SMILESO=C(NCCN1CCc2ccccc2C1)c1cnn(-c2ccccc2Cl)c1C1CCNCC1
InChIInChI=1S/C26H30ClN5O/c27-23-7-3-4-8-24(23)32-25(20-9-12-28-13-10-20)22(17-30-32)26(33)29-14-16-31-15-11-19-5-1-2-6-21(19)18-31/h1-8,17,20,28H,9-16,18H2,(H,29,33)
InChIKeyJSZAPIZYENOZJI-UHFFFAOYSA-N
XLogP3.78
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide (CID 50759311) is 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide is O=C(NCCN1CCc2ccccc2C1)c1cnn(-c2ccccc2Cl)c1C1CCNCC1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide?
The InChIKey is JSZAPIZYENOZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O/c27-23-7-3-4-8-24(23)32-25(20-9-12-28-13-10-20)22(17-30-32)26(33)29-14-16-31-15-11-19-5-1-2-6-21(19)18-31/h1-8,17,20,28H,9-16,18H2,(H,29,33).
What are the key properties of 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide?
1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide has a molecular weight of 464.01 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide is sourced from PubChem (CID 50759311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).