3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide

C23H23F3N6O2 — CID 90169156

IUPAC3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(NC(=O)NC2CN(CC(F)(F)F)Cc3ccccc32)c1C(N)=O
InChIInChI=1S/C23H23F3N6O2/c1-14-19(20(27)33)21(32(30-14)16-8-3-2-4-9-16)29-22(34)28-18-12-31(13-23(24,25)26)11-15-7-5-6-10-17(15)18/h2-10,18H,11-13H2,1H3,(H2,27,33)(H2,28,29,34)
InChIKeyPZVIADRYFQOQKR-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.52
Rot. Bonds5

About 3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide

3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide (PubChem CID 90169156) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide
PubChem CID90169156
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(NC(=O)NC2CN(CC(F)(F)F)Cc3ccccc32)c1C(N)=O
InChIInChI=1S/C23H23F3N6O2/c1-14-19(20(27)33)21(32(30-14)16-8-3-2-4-9-16)29-22(34)28-18-12-31(13-23(24,25)26)11-15-7-5-6-10-17(15)18/h2-10,18H,11-13H2,1H3,(H2,27,33)(H2,28,29,34)
InChIKeyPZVIADRYFQOQKR-UHFFFAOYSA-N
XLogP3.52
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Smo-IN-2
CID 147359459
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide?
The IUPAC name of 3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide (CID 90169156) is 3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide.
What is the SMILES notation for 3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide?
The canonical SMILES for 3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(NC(=O)NC2CN(CC(F)(F)F)Cc3ccccc32)c1C(N)=O.
What is the InChIKey of 3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide?
The InChIKey is PZVIADRYFQOQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-14-19(20(27)33)21(32(30-14)16-8-3-2-4-9-16)29-22(34)28-18-12-31(13-23(24,25)26)11-15-7-5-6-10-17(15)18/h2-10,18H,11-13H2,1H3,(H2,27,33)(H2,28,29,34).
What are the key properties of 3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide?
3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide has a molecular weight of 472.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-5-[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-yl]carbamoylamino]pyrazole-4-carboxamide is sourced from PubChem (CID 90169156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).