N-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide

C23H28F3N5O — CID 66644414

IUPACN-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide
SMILESCCCN(CCC)n1nc(C(F)(F)F)cc1CNC(=O)C(C)c1cccc2cnccc12
InChIInChI=1S/C23H28F3N5O/c1-4-11-30(12-5-2)31-18(13-21(29-31)23(24,25)26)15-28-22(32)16(3)19-8-6-7-17-14-27-10-9-20(17)19/h6-10,13-14,16H,4-5,11-12,15H2,1-3H3,(H,28,32)
InChIKeyLNVGZDFEMGSGDM-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.63
Rot. Bonds9

About N-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide

N-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide (PubChem CID 66644414) has the molecular formula C23H28F3N5O and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide.

Molecular Properties

Compound NameN-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide
PubChem CID66644414
Molecular FormulaC23H28F3N5O
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC NameN-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide
SMILESCCCN(CCC)n1nc(C(F)(F)F)cc1CNC(=O)C(C)c1cccc2cnccc12
InChIInChI=1S/C23H28F3N5O/c1-4-11-30(12-5-2)31-18(13-21(29-31)23(24,25)26)15-28-22(32)16(3)19-8-6-7-17-14-27-10-9-20(17)19/h6-10,13-14,16H,4-5,11-12,15H2,1-3H3,(H,28,32)
InChIKeyLNVGZDFEMGSGDM-UHFFFAOYSA-N
XLogP4.63
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide?
The IUPAC name of N-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide (CID 66644414) is N-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide.
What is the SMILES notation for N-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide?
The canonical SMILES for N-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide is CCCN(CCC)n1nc(C(F)(F)F)cc1CNC(=O)C(C)c1cccc2cnccc12.
What is the InChIKey of N-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide?
The InChIKey is LNVGZDFEMGSGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O/c1-4-11-30(12-5-2)31-18(13-21(29-31)23(24,25)26)15-28-22(32)16(3)19-8-6-7-17-14-27-10-9-20(17)19/h6-10,13-14,16H,4-5,11-12,15H2,1-3H3,(H,28,32).
What are the key properties of N-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide?
N-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide has a molecular weight of 447.51 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-isoquinolin-5-ylpropanamide is sourced from PubChem (CID 66644414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).