N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide

C25H26ClN5O — CID 87087840

IUPACN-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide
SMILESCC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)n1)c1cccc2cnccc12
InChIInChI=1S/C25H26ClN5O/c1-16(19-8-5-7-17-14-27-12-11-20(17)19)24(32)28-15-18-13-21(25(2,3)4)30-31(18)23-10-6-9-22(26)29-23/h5-14,16H,15H2,1-4H3,(H,28,32)
InChIKeyHUZMJAHISADZIE-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.19
Rot. Bonds5

About N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide

N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide (PubChem CID 87087840) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide.

Molecular Properties

Compound NameN-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide
PubChem CID87087840
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC NameN-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide
SMILESCC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)n1)c1cccc2cnccc12
InChIInChI=1S/C25H26ClN5O/c1-16(19-8-5-7-17-14-27-12-11-20(17)19)24(32)28-15-18-13-21(25(2,3)4)30-31(18)23-10-6-9-22(26)29-23/h5-14,16H,15H2,1-4H3,(H,28,32)
InChIKeyHUZMJAHISADZIE-UHFFFAOYSA-N
XLogP5.19
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide?
The IUPAC name of N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide (CID 87087840) is N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide.
What is the SMILES notation for N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide?
The canonical SMILES for N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide is CC(C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)n1)c1cccc2cnccc12.
What is the InChIKey of N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide?
The InChIKey is HUZMJAHISADZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-16(19-8-5-7-17-14-27-12-11-20(17)19)24(32)28-15-18-13-21(25(2,3)4)30-31(18)23-10-6-9-22(26)29-23/h5-14,16H,15H2,1-4H3,(H,28,32).
What are the key properties of N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide?
N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide has a molecular weight of 447.97 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-tert-butyl-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide is sourced from PubChem (CID 87087840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).